# 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 = 0.004 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 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_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   -8536.4716   -8536.4716   -8601.8833   -8601.8833       253.15       253.15     23402.05     23402.05    2985.4931    2985.4931 
    1000   -8563.8821   -8563.8821   -8627.1257   -8627.1257    244.75924    244.75924    23793.932    23793.932   -863.64765   -863.64765 
Loop time of 32.2407 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.680 ns/day, 8.956 hours/ns, 31.017 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    | 31.519     | 31.519     | 31.519     |   0.0 | 97.76
Neigh   | 0.14689    | 0.14689    | 0.14689    |   0.0 |  0.46
Comm    | 0.13516    | 0.13516    | 0.13516    |   0.0 |  0.42
Output  | 0.00019992 | 0.00019992 | 0.00019992 |   0.0 |  0.00
Modify  | 0.37343    | 0.37343    | 0.37343    |   0.0 |  1.16
Other   |            | 0.06584    |            |       |  0.20

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   -863.64765   -863.64765 
    2000    -8613.057    -8613.057   -8676.0825   -8676.0825    243.91521    243.91521    23633.333    23633.333   -239.61385   -239.61385 
Loop time of 31.2091 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.768 ns/day, 8.669 hours/ns, 32.042 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    | 30.525     | 30.525     | 30.525     |   0.0 | 97.81
Neigh   | 0.14614    | 0.14614    | 0.14614    |   0.0 |  0.47
Comm    | 0.12569    | 0.12569    | 0.12569    |   0.0 |  0.40
Output  | 0.00018341 | 0.00018341 | 0.00018341 |   0.0 |  0.00
Modify  | 0.34726    | 0.34726    | 0.34726    |   0.0 |  1.11
Other   |            | 0.065      |            |       |  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:      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    243.91521    243.91521    23633.333    23633.333   -239.61385   -239.61385 
    3000   -8605.0259   -8605.0259   -8672.6278   -8672.6278    261.62634    261.62634    23645.773    23645.773   -1724.2682   -1724.2682 
Loop time of 31.245 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.765 ns/day, 8.679 hours/ns, 32.005 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    | 30.696     | 30.696     | 30.696     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12652    | 0.12652    | 0.12652    |   0.0 |  0.40
Output  | 0.00022513 | 0.00022513 | 0.00022513 |   0.0 |  0.00
Modify  | 0.35698    | 0.35698    | 0.35698    |   0.0 |  1.14
Other   |            | 0.06508    |            |       |  0.21

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   -1724.2682   -1724.2682 
    4000    -8609.666    -8609.666   -8674.3855   -8674.3855    250.47119    250.47119    23648.607    23648.607   -721.83634   -721.83634 
Loop time of 31.2383 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.766 ns/day, 8.677 hours/ns, 32.012 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    | 30.692     | 30.692     | 30.692     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12612    | 0.12612    | 0.12612    |   0.0 |  0.40
Output  | 0.00018835 | 0.00018835 | 0.00018835 |   0.0 |  0.00
Modify  | 0.35443    | 0.35443    | 0.35443    |   0.0 |  1.13
Other   |            | 0.06594    |            |       |  0.21

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    250.47119    250.47119    23648.607    23648.607   -721.83634   -721.83634 
    5000   -8610.9227   -8610.9227   -8675.9281   -8675.9281    251.57746    251.57746    23627.925    23627.925   -291.84103   -291.84103 
Loop time of 31.5219 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.741 ns/day, 8.756 hours/ns, 31.724 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    | 30.967     | 30.967     | 30.967     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12633    | 0.12633    | 0.12633    |   0.0 |  0.40
Output  | 0.00015318 | 0.00015318 | 0.00015318 |   0.0 |  0.00
Modify  | 0.36304    | 0.36304    | 0.36304    |   0.0 |  1.15
Other   |            | 0.06534    |            |       |  0.21

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 = 248.976822847272, Press = -429.170165114571
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   -8675.9281   -8675.9281    251.57746    251.57746    23627.925    23627.925   -291.84103   -291.84103 
    6000   -8608.7531   -8608.7531   -8675.3163   -8675.3163    257.60643    257.60643    23630.992    23630.992     264.2677     264.2677 
Loop time of 31.5041 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.743 ns/day, 8.751 hours/ns, 31.742 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    | 30.929     | 30.929     | 30.929     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12708    | 0.12708    | 0.12708    |   0.0 |  0.40
Output  | 0.00015286 | 0.00015286 | 0.00015286 |   0.0 |  0.00
Modify  | 0.38221    | 0.38221    | 0.38221    |   0.0 |  1.21
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:        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 = 252.466812926946, Press = 9.28896681228209
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    257.60643    257.60643    23630.992    23630.992     264.2677     264.2677 
    7000   -8606.3464   -8606.3464   -8674.7443   -8674.7443    264.70721    264.70721    23626.759    23626.759    985.42073    985.42073 
Loop time of 32.3091 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.674 ns/day, 8.975 hours/ns, 30.951 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    | 31.714     | 31.714     | 31.714     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13019    | 0.13019    | 0.13019    |   0.0 |  0.40
Output  | 0.0001903  | 0.0001903  | 0.0001903  |   0.0 |  0.00
Modify  | 0.39798    | 0.39798    | 0.39798    |   0.0 |  1.23
Other   |            | 0.06715    |            |       |  0.21

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 = 252.881667247148, Press = -7.91564174733135
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   -8606.3464   -8606.3464   -8674.7443   -8674.7443    264.70721    264.70721    23626.759    23626.759    985.42073    985.42073 
    8000   -8610.3106   -8610.3106   -8674.2721   -8674.2721    247.53755    247.53755    23611.343    23611.343    2138.2223    2138.2223 
Loop time of 32.6959 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.643 ns/day, 9.082 hours/ns, 30.585 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    | 32.095     | 32.095     | 32.095     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13254    | 0.13254    | 0.13254    |   0.0 |  0.41
Output  | 0.00019042 | 0.00019042 | 0.00019042 |   0.0 |  0.00
Modify  | 0.40136    | 0.40136    | 0.40136    |   0.0 |  1.23
Other   |            | 0.06673    |            |       |  0.20

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:      328176.0 ave      328176 max      328176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 328176
Ave neighs/atom = 164.08800
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 = 252.803281700627, Press = -0.990985219563244
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   -8610.3106   -8610.3106   -8674.2721   -8674.2721    247.53755    247.53755    23611.343    23611.343    2138.2223    2138.2223 
    9000   -8611.1315   -8611.1315   -8675.9258   -8675.9258    250.76085    250.76085    23609.531    23609.531    1943.6126    1943.6126 
Loop time of 32.2179 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.682 ns/day, 8.949 hours/ns, 31.039 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    | 31.626     | 31.626     | 31.626     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12991    | 0.12991    | 0.12991    |   0.0 |  0.40
Output  | 0.00014951 | 0.00014951 | 0.00014951 |   0.0 |  0.00
Modify  | 0.39545    | 0.39545    | 0.39545    |   0.0 |  1.23
Other   |            | 0.06652    |            |       |  0.21

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 = 253.045951617299, Press = 8.87126098428838
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   -8675.9258   -8675.9258    250.76085    250.76085    23609.531    23609.531    1943.6126    1943.6126 
   10000   -8611.2518   -8611.2518   -8675.5119   -8675.5119    248.69321    248.69321    23618.448    23618.448    1598.6259    1598.6259 
Loop time of 32.0008 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.700 ns/day, 8.889 hours/ns, 31.249 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    | 31.418     | 31.418     | 31.418     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12872    | 0.12872    | 0.12872    |   0.0 |  0.40
Output  | 0.00015708 | 0.00015708 | 0.00015708 |   0.0 |  0.00
Modify  | 0.38768    | 0.38768    | 0.38768    |   0.0 |  1.21
Other   |            | 0.0658     |            |       |  0.21

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:      328214.0 ave      328214 max      328214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 328214
Ave neighs/atom = 164.10700
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 = 252.975034456576, Press = 5.77414755327136
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   -8611.2518   -8611.2518   -8675.5119   -8675.5119    248.69321    248.69321    23618.448    23618.448    1598.6259    1598.6259 
   11000   -8607.2383   -8607.2383   -8673.3383   -8673.3383    255.81372    255.81372      23631.1      23631.1   -458.47441   -458.47441 
Loop time of 31.8853 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.710 ns/day, 8.857 hours/ns, 31.362 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    | 31.311     | 31.311     | 31.311     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12811    | 0.12811    | 0.12811    |   0.0 |  0.40
Output  | 0.00015359 | 0.00015359 | 0.00015359 |   0.0 |  0.00
Modify  | 0.38092    | 0.38092    | 0.38092    |   0.0 |  1.19
Other   |            | 0.06558    |            |       |  0.21

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 = 252.993820933309, Press = -0.876114505189394
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   -8607.2383   -8607.2383   -8673.3383   -8673.3383    255.81372    255.81372      23631.1      23631.1   -458.47441   -458.47441 
   12000   -8611.7759   -8611.7759   -8675.9402   -8675.9402    248.32226    248.32226    23639.951    23639.951   -1835.3113   -1835.3113 
Loop time of 31.6329 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.731 ns/day, 8.787 hours/ns, 31.613 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    | 31.063     | 31.063     | 31.063     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12611    | 0.12611    | 0.12611    |   0.0 |  0.40
Output  | 0.00020773 | 0.00020773 | 0.00020773 |   0.0 |  0.00
Modify  | 0.37851    | 0.37851    | 0.37851    |   0.0 |  1.20
Other   |            | 0.06541    |            |       |  0.21

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:      327738.0 ave      327738 max      327738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327738
Ave neighs/atom = 163.86900
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 = 252.899698535193, Press = -12.3480320278892
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   -8611.7759   -8611.7759   -8675.9402   -8675.9402    248.32226    248.32226    23639.951    23639.951   -1835.3113   -1835.3113 
   13000   -8608.9011   -8608.9011   -8675.5089   -8675.5089    257.77913    257.77913    23637.229    23637.229   -1422.8377   -1422.8377 
Loop time of 31.8439 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.713 ns/day, 8.846 hours/ns, 31.403 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    | 31.264     | 31.264     | 31.264     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12845    | 0.12845    | 0.12845    |   0.0 |  0.40
Output  | 0.00015624 | 0.00015624 | 0.00015624 |   0.0 |  0.00
Modify  | 0.38592    | 0.38592    | 0.38592    |   0.0 |  1.21
Other   |            | 0.06534    |            |       |  0.21

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:      327636.0 ave      327636 max      327636 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327636
Ave neighs/atom = 163.81800
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 = 252.846333917964, Press = -6.34880416291373
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   -8608.9011   -8608.9011   -8675.5089   -8675.5089    257.77913    257.77913    23637.229    23637.229   -1422.8377   -1422.8377 
   14000   -8609.8725   -8609.8725   -8674.8646   -8674.8646     251.5261     251.5261    23628.111    23628.111   -1079.1648   -1079.1648 
Loop time of 31.7062 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.725 ns/day, 8.807 hours/ns, 31.540 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    | 31.133     | 31.133     | 31.133     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12682    | 0.12682    | 0.12682    |   0.0 |  0.40
Output  | 0.00015591 | 0.00015591 | 0.00015591 |   0.0 |  0.00
Modify  | 0.38109    | 0.38109    | 0.38109    |   0.0 |  1.20
Other   |            | 0.06527    |            |       |  0.21

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:      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 = 252.654494195284, Press = -5.16340300418788
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   -8609.8725   -8609.8725   -8674.8646   -8674.8646     251.5261     251.5261    23628.111    23628.111   -1079.1648   -1079.1648 
   15000   -8607.0015   -8607.0015   -8671.8469   -8671.8469     250.9582     250.9582    23668.433    23668.433    -3014.712    -3014.712 
Loop time of 32.0961 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.692 ns/day, 8.916 hours/ns, 31.156 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    | 31.51      | 31.51      | 31.51      |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12864    | 0.12864    | 0.12864    |   0.0 |  0.40
Output  | 0.00015472 | 0.00015472 | 0.00015472 |   0.0 |  0.00
Modify  | 0.39037    | 0.39037    | 0.39037    |   0.0 |  1.22
Other   |            | 0.06687    |            |       |  0.21

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:      327818.0 ave      327818 max      327818 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327818
Ave neighs/atom = 163.90900
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 = 252.810739262389, Press = -14.8843362657125
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   -8607.0015   -8607.0015   -8671.8469   -8671.8469     250.9582     250.9582    23668.433    23668.433    -3014.712    -3014.712 
   16000   -8612.0952   -8612.0952   -8677.3361   -8677.3361    252.48905    252.48905    23627.288    23627.288   -1433.9902   -1433.9902 
Loop time of 31.9671 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.703 ns/day, 8.880 hours/ns, 31.282 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    | 31.379     | 31.379     | 31.379     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13076    | 0.13076    | 0.13076    |   0.0 |  0.41
Output  | 0.00015081 | 0.00015081 | 0.00015081 |   0.0 |  0.00
Modify  | 0.39079    | 0.39079    | 0.39079    |   0.0 |  1.22
Other   |            | 0.06644    |            |       |  0.21

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:      327374.0 ave      327374 max      327374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327374
Ave neighs/atom = 163.68700
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 = 252.759512061082, Press = -6.31836844541655
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   -8612.0952   -8612.0952   -8677.3361   -8677.3361    252.48905    252.48905    23627.288    23627.288   -1433.9902   -1433.9902 
   17000   -8607.5421   -8607.5421   -8672.9506   -8672.9506    253.13738    253.13738    23656.345    23656.345   -654.54712   -654.54712 
Loop time of 31.9479 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.704 ns/day, 8.874 hours/ns, 31.301 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    | 31.372     | 31.372     | 31.372     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.128      | 0.128      | 0.128      |   0.0 |  0.40
Output  | 0.00015384 | 0.00015384 | 0.00015384 |   0.0 |  0.00
Modify  | 0.38184    | 0.38184    | 0.38184    |   0.0 |  1.20
Other   |            | 0.0656     |            |       |  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:      328008.0 ave      328008 max      328008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 328008
Ave neighs/atom = 164.00400
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 = 252.677410660257, Press = -2.01368384278912
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   -8607.5421   -8607.5421   -8672.9506   -8672.9506    253.13738    253.13738    23656.345    23656.345   -654.54712   -654.54712 
   18000   -8610.6039   -8610.6039   -8675.6076   -8675.6076    251.57084    251.57084    23610.876    23610.876    907.91456    907.91456 
Loop time of 31.5021 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.743 ns/day, 8.751 hours/ns, 31.744 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    | 30.933     | 30.933     | 30.933     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12658    | 0.12658    | 0.12658    |   0.0 |  0.40
Output  | 0.00015465 | 0.00015465 | 0.00015465 |   0.0 |  0.00
Modify  | 0.37744    | 0.37744    | 0.37744    |   0.0 |  1.20
Other   |            | 0.06541    |            |       |  0.21

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:      327356.0 ave      327356 max      327356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327356
Ave neighs/atom = 163.67800
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 = 252.542202795256, Press = -0.953573284642021
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   -8610.6039   -8610.6039   -8675.6076   -8675.6076    251.57084    251.57084    23610.876    23610.876    907.91456    907.91456 
   19000   -8608.8104   -8608.8104   -8675.1286   -8675.1286    256.65817    256.65817    23617.155    23617.155    1576.5371    1576.5371 
Loop time of 31.3779 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.754 ns/day, 8.716 hours/ns, 31.870 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    | 30.812     | 30.812     | 30.812     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1259     | 0.1259     | 0.1259     |   0.0 |  0.40
Output  | 0.00016777 | 0.00016777 | 0.00016777 |   0.0 |  0.00
Modify  | 0.3746     | 0.3746     | 0.3746     |   0.0 |  1.19
Other   |            | 0.06563    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5373.00 ave        5373 max        5373 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:      328410.0 ave      328410 max      328410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 328410
Ave neighs/atom = 164.20500
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 = 252.546331764516, Press = -4.81854774601321
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   -8608.8104   -8608.8104   -8675.1286   -8675.1286    256.65817    256.65817    23617.155    23617.155    1576.5371    1576.5371 
   20000   -8608.6712   -8608.6712   -8673.4738   -8673.4738    250.79287    250.79287    23578.482    23578.482    5399.8778    5399.8778 
Loop time of 31.6414 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.731 ns/day, 8.789 hours/ns, 31.604 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    | 31.073     | 31.073     | 31.073     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12587    | 0.12587    | 0.12587    |   0.0 |  0.40
Output  | 0.00019392 | 0.00019392 | 0.00019392 |   0.0 |  0.00
Modify  | 0.37634    | 0.37634    | 0.37634    |   0.0 |  1.19
Other   |            | 0.0656     |            |       |  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:      328046.0 ave      328046 max      328046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 328046
Ave neighs/atom = 164.02300
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 = 252.563149238946, Press = -3.53000470258341
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   -8608.6712   -8608.6712   -8673.4738   -8673.4738    250.79287    250.79287    23578.482    23578.482    5399.8778    5399.8778 
   21000   -8608.9969   -8608.9969   -8673.6978   -8673.6978    250.39906    250.39906    23608.642    23608.642    2313.1544    2313.1544 
Loop time of 31.2189 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.768 ns/day, 8.672 hours/ns, 32.032 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    | 30.651     | 30.651     | 30.651     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1266     | 0.1266     | 0.1266     |   0.0 |  0.41
Output  | 0.00015629 | 0.00015629 | 0.00015629 |   0.0 |  0.00
Modify  | 0.37499    | 0.37499    | 0.37499    |   0.0 |  1.20
Other   |            | 0.06601    |            |       |  0.21

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:      328776.0 ave      328776 max      328776 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 328776
Ave neighs/atom = 164.38800
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 = 252.662746524944, Press = 0.501755409961834
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   -8608.9969   -8608.9969   -8673.6978   -8673.6978    250.39906    250.39906    23608.642    23608.642    2313.1544    2313.1544 
   22000   -8606.6079   -8606.6079    -8674.352    -8674.352    262.17647    262.17647    23625.161    23625.161    1279.2664    1279.2664 
Loop time of 31.8096 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.716 ns/day, 8.836 hours/ns, 31.437 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    | 31.231     | 31.231     | 31.231     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12924    | 0.12924    | 0.12924    |   0.0 |  0.41
Output  | 0.00015436 | 0.00015436 | 0.00015436 |   0.0 |  0.00
Modify  | 0.38273    | 0.38273    | 0.38273    |   0.0 |  1.20
Other   |            | 0.06617    |            |       |  0.21

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:      328196.0 ave      328196 max      328196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 328196
Ave neighs/atom = 164.09800
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 = 252.653874584537, Press = 4.62100510385407
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   -8606.6079   -8606.6079    -8674.352    -8674.352    262.17647    262.17647    23625.161    23625.161    1279.2664    1279.2664 
   23000   -8608.5799   -8608.5799   -8675.0018   -8675.0018    257.05967    257.05967    23640.109    23640.109   -2192.9945   -2192.9945 
Loop time of 31.6895 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.726 ns/day, 8.803 hours/ns, 31.556 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    | 31.113     | 31.113     | 31.113     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12779    | 0.12779    | 0.12779    |   0.0 |  0.40
Output  | 0.00015695 | 0.00015695 | 0.00015695 |   0.0 |  0.00
Modify  | 0.38287    | 0.38287    | 0.38287    |   0.0 |  1.21
Other   |            | 0.066      |            |       |  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:      328070.0 ave      328070 max      328070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 328070
Ave neighs/atom = 164.03500
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 = 252.673222519577, Press = 0.0779306202260499
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   -8608.5799   -8608.5799   -8675.0018   -8675.0018    257.05967    257.05967    23640.109    23640.109   -2192.9945   -2192.9945 
   24000   -8609.6573   -8609.6573   -8674.3358   -8674.3358    250.31259    250.31259    23603.123    23603.123    2170.3287    2170.3287 
Loop time of 32.3046 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.675 ns/day, 8.974 hours/ns, 30.955 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    | 31.718     | 31.718     | 31.718     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12901    | 0.12901    | 0.12901    |   0.0 |  0.40
Output  | 0.00024776 | 0.00024776 | 0.00024776 |   0.0 |  0.00
Modify  | 0.39106    | 0.39106    | 0.39106    |   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:        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:      327734.0 ave      327734 max      327734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327734
Ave neighs/atom = 163.86700
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 = 252.811743273134, Press = -2.7526311878132
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   -8609.6573   -8609.6573   -8674.3358   -8674.3358    250.31259    250.31259    23603.123    23603.123    2170.3287    2170.3287 
   25000    -8606.304    -8606.304   -8673.1482   -8673.1482    258.69412    258.69412    23628.915    23628.915    229.17269    229.17269 
Loop time of 32.0477 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.696 ns/day, 8.902 hours/ns, 31.203 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    | 31.467     | 31.467     | 31.467     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1296     | 0.1296     | 0.1296     |   0.0 |  0.40
Output  | 0.00015835 | 0.00015835 | 0.00015835 |   0.0 |  0.00
Modify  | 0.38523    | 0.38523    | 0.38523    |   0.0 |  1.20
Other   |            | 0.06571    |            |       |  0.21

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:      328246.0 ave      328246 max      328246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 328246
Ave neighs/atom = 164.12300
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 = 252.893585617277, Press = -0.175544457836662
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    -8606.304    -8606.304   -8673.1482   -8673.1482    258.69412    258.69412    23628.915    23628.915    229.17269    229.17269 
   26000   -8609.4784   -8609.4784     -8675.14     -8675.14    254.11721    254.11721    23650.028    23650.028   -3518.6254   -3518.6254 
Loop time of 32.1121 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.691 ns/day, 8.920 hours/ns, 31.141 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    | 31.524     | 31.524     | 31.524     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12969    | 0.12969    | 0.12969    |   0.0 |  0.40
Output  | 0.00042531 | 0.00042531 | 0.00042531 |   0.0 |  0.00
Modify  | 0.3907     | 0.3907     | 0.3907     |   0.0 |  1.22
Other   |            | 0.06684    |            |       |  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:      328070.0 ave      328070 max      328070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 328070
Ave neighs/atom = 164.03500
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 = 252.955354855213, Press = -0.22310315871325
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   -8609.4784   -8609.4784     -8675.14     -8675.14    254.11721    254.11721    23650.028    23650.028   -3518.6254   -3518.6254 
   27000   -8610.2694   -8610.2694   -8673.9192   -8673.9192    246.33143    246.33143    23669.526    23669.526   -3563.9877   -3563.9877 
Loop time of 31.7375 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.722 ns/day, 8.816 hours/ns, 31.508 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    | 31.161     | 31.161     | 31.161     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12903    | 0.12903    | 0.12903    |   0.0 |  0.41
Output  | 0.00015165 | 0.00015165 | 0.00015165 |   0.0 |  0.00
Modify  | 0.38157    | 0.38157    | 0.38157    |   0.0 |  1.20
Other   |            | 0.06592    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5377.00 ave        5377 max        5377 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:      327562.0 ave      327562 max      327562 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327562
Ave neighs/atom = 163.78100
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 = 253.058672743705, Press = -1.6665218594319
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   -8610.2694   -8610.2694   -8673.9192   -8673.9192    246.33143    246.33143    23669.526    23669.526   -3563.9877   -3563.9877 
   28000   -8605.7391   -8605.7391   -8672.4148   -8672.4148    258.04176    258.04176    23639.157    23639.157   -472.85349   -472.85349 
Loop time of 32.6477 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.646 ns/day, 9.069 hours/ns, 30.630 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    | 32.047     | 32.047     | 32.047     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13224    | 0.13224    | 0.13224    |   0.0 |  0.41
Output  | 0.00021573 | 0.00021573 | 0.00021573 |   0.0 |  0.00
Modify  | 0.40086    | 0.40086    | 0.40086    |   0.0 |  1.23
Other   |            | 0.06702    |            |       |  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:      327354.0 ave      327354 max      327354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327354
Ave neighs/atom = 163.67700
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 = 253.099392630525, Press = -1.27982672767603
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   -8605.7391   -8605.7391   -8672.4148   -8672.4148    258.04176    258.04176    23639.157    23639.157   -472.85349   -472.85349 
   29000   -8609.4996   -8609.4996   -8675.8087   -8675.8087    256.62327    256.62327    23636.244    23636.244   -360.52764   -360.52764 
Loop time of 31.4606 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.746 ns/day, 8.739 hours/ns, 31.786 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    | 30.895     | 30.895     | 30.895     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12619    | 0.12619    | 0.12619    |   0.0 |  0.40
Output  | 0.00019378 | 0.00019378 | 0.00019378 |   0.0 |  0.00
Modify  | 0.37412    | 0.37412    | 0.37412    |   0.0 |  1.19
Other   |            | 0.06539    |            |       |  0.21

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:      327724.0 ave      327724 max      327724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327724
Ave neighs/atom = 163.86200
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
23628.9960836868

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0