# 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 2.938573092222214*${_u_distance}
variable latticeconst_converted equal 2.938573092222214*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.93857309222221
Lattice spacing in x,y,z = 2.9385731 2.9385731 2.9385731
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 (29.385731 29.385731 29.385731)
  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 (29.385731 29.385731 29.385731)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 51.9961*${_u_mass}
variable mass_converted equal 51.9961*1

kim_interactions Cr

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

kim interactions Cr
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_BonnyTerentyevPasianot_2011_FeNiCr__MO_677715648236_000
pair_coeff * * Cr
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 51.9961

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 25375.2010949908    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 25375.2010949908/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 25375.2010949908/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 25375.2010949908/(1*1*${_u_distance})
variable      V0_metal equal 25375.2010949908/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 25375.2010949908*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 25375.2010949908 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_677715648236_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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -6980.0088   -6980.0088   -7045.4205   -7045.4205       253.15       253.15    25375.201    25375.201    2753.3594    2753.3594 
    1000   -7089.0082   -7089.0082   -7154.1444   -7154.1444    252.08371    252.08371    24161.189    24161.189   -1776.2019   -1776.2019 
Loop time of 14.2269 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.073 ns/day, 3.952 hours/ns, 70.290 timesteps/s
90.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.885     | 13.885     | 13.885     |   0.0 | 97.60
Neigh   | 0.082078   | 0.082078   | 0.082078   |   0.0 |  0.58
Comm    | 0.045171   | 0.045171   | 0.045171   |   0.0 |  0.32
Output  | 0.00025245 | 0.00025245 | 0.00025245 |   0.0 |  0.00
Modify  | 0.17517    | 0.17517    | 0.17517    |   0.0 |  1.23
Other   |            | 0.0387     |            |       |  0.27

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5261.00 ave        5261 max        5261 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:      307490.0 ave      307490 max      307490 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 307490
Ave neighs/atom = 153.74500
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -7089.0082   -7089.0082   -7154.1444   -7154.1444    252.08371    252.08371    24161.189    24161.189   -1776.2019   -1776.2019 
    2000    -7136.632    -7136.632   -7202.4452   -7202.4452    254.70392    254.70392    23644.548    23644.548   -2036.8778   -2036.8778 
Loop time of 12.9867 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.653 ns/day, 3.607 hours/ns, 77.002 timesteps/s
99.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.704     | 12.704     | 12.704     |   0.0 | 97.82
Neigh   | 0.08193    | 0.08193    | 0.08193    |   0.0 |  0.63
Comm    | 0.041071   | 0.041071   | 0.041071   |   0.0 |  0.32
Output  | 0.00014017 | 0.00014017 | 0.00014017 |   0.0 |  0.00
Modify  | 0.13883    | 0.13883    | 0.13883    |   0.0 |  1.07
Other   |            | 0.02111    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5183.00 ave        5183 max        5183 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:      312230.0 ave      312230 max      312230 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312230
Ave neighs/atom = 156.11500
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -7136.632    -7136.632   -7202.4452   -7202.4452    254.70392    254.70392    23644.548    23644.548   -2036.8778   -2036.8778 
    3000    -7147.897    -7147.897   -7212.7549   -7212.7549    251.00687    251.00687     23484.66     23484.66    1016.8367    1016.8367 
Loop time of 12.8847 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.706 ns/day, 3.579 hours/ns, 77.611 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    | 12.643     | 12.643     | 12.643     |   0.0 | 98.12
Neigh   | 0.040922   | 0.040922   | 0.040922   |   0.0 |  0.32
Comm    | 0.040546   | 0.040546   | 0.040546   |   0.0 |  0.31
Output  | 0.00011283 | 0.00011283 | 0.00011283 |   0.0 |  0.00
Modify  | 0.13909    | 0.13909    | 0.13909    |   0.0 |  1.08
Other   |            | 0.02129    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5186.00 ave        5186 max        5186 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:      312550.0 ave      312550 max      312550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312550
Ave neighs/atom = 156.27500
Neighbor list builds = 2
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -7147.897    -7147.897   -7212.7549   -7212.7549    251.00687    251.00687     23484.66     23484.66    1016.8367    1016.8367 
    4000   -7153.1754   -7153.1754   -7217.9794   -7217.9794     250.7982     250.7982    23525.973    23525.973   -309.28718   -309.28718 
Loop time of 12.7912 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.755 ns/day, 3.553 hours/ns, 78.179 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    | 12.55      | 12.55      | 12.55      |   0.0 | 98.12
Neigh   | 0.040085   | 0.040085   | 0.040085   |   0.0 |  0.31
Comm    | 0.040555   | 0.040555   | 0.040555   |   0.0 |  0.32
Output  | 9.0854e-05 | 9.0854e-05 | 9.0854e-05 |   0.0 |  0.00
Modify  | 0.13877    | 0.13877    | 0.13877    |   0.0 |  1.08
Other   |            | 0.02138    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5159.00 ave        5159 max        5159 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:      311400.0 ave      311400 max      311400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311400
Ave neighs/atom = 155.70000
Neighbor list builds = 2
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -7153.1754   -7153.1754   -7217.9794   -7217.9794     250.7982     250.7982    23525.973    23525.973   -309.28718   -309.28718 
    5000   -7152.9038   -7152.9038   -7218.7215   -7218.7215    254.72111    254.72111    23534.169    23534.169   -1866.5747   -1866.5747 
Loop time of 12.6698 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.819 ns/day, 3.519 hours/ns, 78.928 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    | 12.469     | 12.469     | 12.469     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040118   | 0.040118   | 0.040118   |   0.0 |  0.32
Output  | 5.9828e-05 | 5.9828e-05 | 5.9828e-05 |   0.0 |  0.00
Modify  | 0.13961    | 0.13961    | 0.13961    |   0.0 |  1.10
Other   |            | 0.02137    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5182.00 ave        5182 max        5182 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:      311080.0 ave      311080 max      311080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311080
Ave neighs/atom = 155.54000
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 = 251.057776224472, Press = 611.114291089216
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -7152.9038   -7152.9038   -7218.7215   -7218.7215    254.72111    254.72111    23534.169    23534.169   -1866.5747   -1866.5747 
    6000   -7153.9305   -7153.9305    -7219.015    -7219.015    251.88377    251.88377    23486.709    23486.709    -993.4474    -993.4474 
Loop time of 12.9179 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.688 ns/day, 3.588 hours/ns, 77.412 timesteps/s
98.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.711     | 12.711     | 12.711     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040418   | 0.040418   | 0.040418   |   0.0 |  0.31
Output  | 7.485e-05  | 7.485e-05  | 7.485e-05  |   0.0 |  0.00
Modify  | 0.1448     | 0.1448     | 0.1448     |   0.0 |  1.12
Other   |            | 0.02154    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5143.00 ave        5143 max        5143 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:      311194.0 ave      311194 max      311194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311194
Ave neighs/atom = 155.59700
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 = 253.005883420216, Press = -3.01916757953271
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -7153.9305   -7153.9305    -7219.015    -7219.015    251.88377    251.88377    23486.709    23486.709    -993.4474    -993.4474 
    7000   -7152.5949   -7152.5949   -7219.8216   -7219.8216    260.17407    260.17407    23516.318    23516.318   -1919.0192   -1919.0192 
Loop time of 12.6638 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.823 ns/day, 3.518 hours/ns, 78.965 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    | 12.461     | 12.461     | 12.461     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039989   | 0.039989   | 0.039989   |   0.0 |  0.32
Output  | 9.5784e-05 | 9.5784e-05 | 9.5784e-05 |   0.0 |  0.00
Modify  | 0.14216    | 0.14216    | 0.14216    |   0.0 |  1.12
Other   |            | 0.02093    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5169.00 ave        5169 max        5169 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:      312184.0 ave      312184 max      312184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312184
Ave neighs/atom = 156.09200
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 = 253.231125043523, Press = 10.3986751568466
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7152.5949   -7152.5949   -7219.8216   -7219.8216    260.17407    260.17407    23516.318    23516.318   -1919.0192   -1919.0192 
    8000    -7153.113    -7153.113   -7218.7895   -7218.7895    254.17519    254.17519     23499.33     23499.33    502.28036    502.28036 
Loop time of 12.8138 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.743 ns/day, 3.559 hours/ns, 78.041 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    | 12.605     | 12.605     | 12.605     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040492   | 0.040492   | 0.040492   |   0.0 |  0.32
Output  | 9.2131e-05 | 9.2131e-05 | 9.2131e-05 |   0.0 |  0.00
Modify  | 0.14658    | 0.14658    | 0.14658    |   0.0 |  1.14
Other   |            | 0.02208    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5145.00 ave        5145 max        5145 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:      311188.0 ave      311188 max      311188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311188
Ave neighs/atom = 155.59400
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 = 253.215751674234, Press = 19.5908870767957
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -7153.113    -7153.113   -7218.7895   -7218.7895    254.17519    254.17519     23499.33     23499.33    502.28036    502.28036 
    9000    -7151.629    -7151.629   -7215.6819   -7215.6819    247.89117    247.89117    23487.962    23487.962    767.88044    767.88044 
Loop time of 12.6121 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.851 ns/day, 3.503 hours/ns, 79.289 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    | 12.408     | 12.408     | 12.408     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039892   | 0.039892   | 0.039892   |   0.0 |  0.32
Output  | 6.7621e-05 | 6.7621e-05 | 6.7621e-05 |   0.0 |  0.00
Modify  | 0.14275    | 0.14275    | 0.14275    |   0.0 |  1.13
Other   |            | 0.02121    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5173.00 ave        5173 max        5173 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:      311364.0 ave      311364 max      311364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311364
Ave neighs/atom = 155.68200
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 = 253.200900318342, Press = 6.08036702153581
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -7151.629    -7151.629   -7215.6819   -7215.6819    247.89117    247.89117    23487.962    23487.962    767.88044    767.88044 
   10000   -7155.0546   -7155.0546   -7219.1885   -7219.1885    248.20478    248.20478    23502.425    23502.425   -484.17527   -484.17527 
Loop time of 12.6515 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.829 ns/day, 3.514 hours/ns, 79.042 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    | 12.447     | 12.447     | 12.447     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03984    | 0.03984    | 0.03984    |   0.0 |  0.31
Output  | 6.1402e-05 | 6.1402e-05 | 6.1402e-05 |   0.0 |  0.00
Modify  | 0.14336    | 0.14336    | 0.14336    |   0.0 |  1.13
Other   |            | 0.02138    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5165.00 ave        5165 max        5165 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:      311960.0 ave      311960 max      311960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311960
Ave neighs/atom = 155.98000
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 = 252.668998876699, Press = 6.73448451105701
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -7155.0546   -7155.0546   -7219.1885   -7219.1885    248.20478    248.20478    23502.425    23502.425   -484.17527   -484.17527 
   11000   -7152.5691   -7152.5691   -7218.0868   -7218.0868    253.56009    253.56009    23516.008    23516.008   -743.69279   -743.69279 
Loop time of 12.6302 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.841 ns/day, 3.508 hours/ns, 79.175 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    | 12.427     | 12.427     | 12.427     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039736   | 0.039736   | 0.039736   |   0.0 |  0.31
Output  | 5.1768e-05 | 5.1768e-05 | 5.1768e-05 |   0.0 |  0.00
Modify  | 0.14253    | 0.14253    | 0.14253    |   0.0 |  1.13
Other   |            | 0.02116    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5167.00 ave        5167 max        5167 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:      311844.0 ave      311844 max      311844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311844
Ave neighs/atom = 155.92200
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 = 252.526373313409, Press = 18.3056458870645
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -7152.5691   -7152.5691   -7218.0868   -7218.0868    253.56009    253.56009    23516.008    23516.008   -743.69279   -743.69279 
   12000    -7154.267    -7154.267   -7218.7932   -7218.7932    249.72292    249.72292    23486.946    23486.946    704.89685    704.89685 
Loop time of 12.6713 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.819 ns/day, 3.520 hours/ns, 78.919 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    | 12.466     | 12.466     | 12.466     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039936   | 0.039936   | 0.039936   |   0.0 |  0.32
Output  | 0.00010368 | 0.00010368 | 0.00010368 |   0.0 |  0.00
Modify  | 0.14349    | 0.14349    | 0.14349    |   0.0 |  1.13
Other   |            | 0.02182    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5171.00 ave        5171 max        5171 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:      311680.0 ave      311680 max      311680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311680
Ave neighs/atom = 155.84000
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 = 252.846414872194, Press = 12.8106218251389
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -7154.267    -7154.267   -7218.7932   -7218.7932    249.72292    249.72292    23486.946    23486.946    704.89685    704.89685 
   13000   -7151.4283   -7151.4283   -7217.8536   -7217.8536    257.07288    257.07288     23488.46     23488.46    813.53665    813.53665 
Loop time of 12.6428 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.834 ns/day, 3.512 hours/ns, 79.096 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    | 12.438     | 12.438     | 12.438     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03987    | 0.03987    | 0.03987    |   0.0 |  0.32
Output  | 9.0696e-05 | 9.0696e-05 | 9.0696e-05 |   0.0 |  0.00
Modify  | 0.14318    | 0.14318    | 0.14318    |   0.0 |  1.13
Other   |            | 0.02145    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5156.00 ave        5156 max        5156 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:      311824.0 ave      311824 max      311824 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311824
Ave neighs/atom = 155.91200
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 = 253.070847307935, Press = 6.07159603825148
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -7151.4283   -7151.4283   -7217.8536   -7217.8536    257.07288    257.07288     23488.46     23488.46    813.53665    813.53665 
   14000   -7154.3275   -7154.3275   -7219.5245   -7219.5245    252.31881    252.31881    23496.645    23496.645    205.62179    205.62179 
Loop time of 12.62 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.846 ns/day, 3.506 hours/ns, 79.240 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    | 12.416     | 12.416     | 12.416     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039864   | 0.039864   | 0.039864   |   0.0 |  0.32
Output  | 6.1188e-05 | 6.1188e-05 | 6.1188e-05 |   0.0 |  0.00
Modify  | 0.14244    | 0.14244    | 0.14244    |   0.0 |  1.13
Other   |            | 0.02112    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5184.00 ave        5184 max        5184 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:      311948.0 ave      311948 max      311948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311948
Ave neighs/atom = 155.97400
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 = 253.027759196477, Press = 5.30832147673067
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -7154.3275   -7154.3275   -7219.5245   -7219.5245    252.31881    252.31881    23496.645    23496.645    205.62179    205.62179 
   15000   -7151.9239   -7151.9239    -7217.963    -7217.963    255.57786    255.57786    23469.819    23469.819    2941.2635    2941.2635 
Loop time of 12.6344 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.838 ns/day, 3.510 hours/ns, 79.149 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    | 12.43      | 12.43      | 12.43      |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039918   | 0.039918   | 0.039918   |   0.0 |  0.32
Output  | 8.2917e-05 | 8.2917e-05 | 8.2917e-05 |   0.0 |  0.00
Modify  | 0.14292    | 0.14292    | 0.14292    |   0.0 |  1.13
Other   |            | 0.02127    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5160.00 ave        5160 max        5160 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:      311838.0 ave      311838 max      311838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311838
Ave neighs/atom = 155.91900
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 = 253.247393447235, Press = 11.6691372450872
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -7151.9239   -7151.9239    -7217.963    -7217.963    255.57786    255.57786    23469.819    23469.819    2941.2635    2941.2635 
   16000   -7152.0071   -7152.0071    -7218.504    -7218.504    257.35024    257.35024    23477.372    23477.372    1475.1032    1475.1032 
Loop time of 12.6753 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.816 ns/day, 3.521 hours/ns, 78.894 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    | 12.469     | 12.469     | 12.469     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040335   | 0.040335   | 0.040335   |   0.0 |  0.32
Output  | 9.2438e-05 | 9.2438e-05 | 9.2438e-05 |   0.0 |  0.00
Modify  | 0.14401    | 0.14401    | 0.14401    |   0.0 |  1.14
Other   |            | 0.02157    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5167.00 ave        5167 max        5167 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:      312000.0 ave      312000 max      312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 156.00000
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 = 253.303451678537, Press = 6.12288637834211
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -7152.0071   -7152.0071    -7218.504    -7218.504    257.35024    257.35024    23477.372    23477.372    1475.1032    1475.1032 
   17000   -7153.6672   -7153.6672    -7219.448    -7219.448    254.57886    254.57886    23487.474    23487.474    786.43604    786.43604 
Loop time of 12.6358 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.838 ns/day, 3.510 hours/ns, 79.140 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    | 12.431     | 12.431     | 12.431     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040071   | 0.040071   | 0.040071   |   0.0 |  0.32
Output  | 0.00018524 | 0.00018524 | 0.00018524 |   0.0 |  0.00
Modify  | 0.1431     | 0.1431     | 0.1431     |   0.0 |  1.13
Other   |            | 0.02138    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5172.00 ave        5172 max        5172 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:      312190.0 ave      312190 max      312190 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312190
Ave neighs/atom = 156.09500
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 = 253.511994493995, Press = 2.2213962712411
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -7153.6672   -7153.6672    -7219.448    -7219.448    254.57886    254.57886    23487.474    23487.474    786.43604    786.43604 
   18000   -7153.4914   -7153.4914   -7219.1894   -7219.1894    254.25829    254.25829    23502.354    23502.354   -277.06721   -277.06721 
Loop time of 12.6542 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.828 ns/day, 3.515 hours/ns, 79.025 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    | 12.448     | 12.448     | 12.448     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04041    | 0.04041    | 0.04041    |   0.0 |  0.32
Output  | 8.5392e-05 | 8.5392e-05 | 8.5392e-05 |   0.0 |  0.00
Modify  | 0.14384    | 0.14384    | 0.14384    |   0.0 |  1.14
Other   |            | 0.02183    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5147.00 ave        5147 max        5147 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:      311984.0 ave      311984 max      311984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311984
Ave neighs/atom = 155.99200
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 = 253.594846703694, Press = 1.53299189064048
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -7153.4914   -7153.4914   -7219.1894   -7219.1894    254.25829    254.25829    23502.354    23502.354   -277.06721   -277.06721 
   19000   -7154.0458   -7154.0458   -7219.2213   -7219.2213    252.23568    252.23568    23491.486    23491.486    116.43467    116.43467 
Loop time of 12.631 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.840 ns/day, 3.509 hours/ns, 79.170 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    | 12.426     | 12.426     | 12.426     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039964   | 0.039964   | 0.039964   |   0.0 |  0.32
Output  | 0.00013254 | 0.00013254 | 0.00013254 |   0.0 |  0.00
Modify  | 0.1429     | 0.1429     | 0.1429     |   0.0 |  1.13
Other   |            | 0.02153    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5160.00 ave        5160 max        5160 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:      311730.0 ave      311730 max      311730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311730
Ave neighs/atom = 155.86500
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 = 253.651961569878, Press = 3.52385818656098
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -7154.0458   -7154.0458   -7219.2213   -7219.2213    252.23568    252.23568    23491.486    23491.486    116.43467    116.43467 
   20000   -7154.0111   -7154.0111   -7218.0662   -7218.0662     247.9001     247.9001     23466.24     23466.24    2358.2155    2358.2155 
Loop time of 12.6653 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.822 ns/day, 3.518 hours/ns, 78.956 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    | 12.458     | 12.458     | 12.458     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040038   | 0.040038   | 0.040038   |   0.0 |  0.32
Output  | 0.00010739 | 0.00010739 | 0.00010739 |   0.0 |  0.00
Modify  | 0.1448     | 0.1448     | 0.1448     |   0.0 |  1.14
Other   |            | 0.02211    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5175.00 ave        5175 max        5175 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:      311768.0 ave      311768 max      311768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311768
Ave neighs/atom = 155.88400
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 = 253.46242147214, Press = 0.951738244688108
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -7154.0111   -7154.0111   -7218.0662   -7218.0662     247.9001     247.9001     23466.24     23466.24    2358.2155    2358.2155 
   21000   -7153.9222   -7153.9222   -7219.3575   -7219.3575    253.24126    253.24126    23438.909    23438.909    3895.7128    3895.7128 
Loop time of 12.6602 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.825 ns/day, 3.517 hours/ns, 78.988 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    | 12.454     | 12.454     | 12.454     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040033   | 0.040033   | 0.040033   |   0.0 |  0.32
Output  | 8.8178e-05 | 8.8178e-05 | 8.8178e-05 |   0.0 |  0.00
Modify  | 0.14365    | 0.14365    | 0.14365    |   0.0 |  1.13
Other   |            | 0.02191    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5160.00 ave        5160 max        5160 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:      312200.0 ave      312200 max      312200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312200
Ave neighs/atom = 156.10000
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 = 253.429433483658, Press = 1.67032499359544
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -7153.9222   -7153.9222   -7219.3575   -7219.3575    253.24126    253.24126    23438.909    23438.909    3895.7128    3895.7128 
   22000   -7153.0306   -7153.0306   -7219.5619   -7219.5619    257.48323    257.48323    23473.342    23473.342    1768.9745    1768.9745 
Loop time of 12.6433 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.834 ns/day, 3.512 hours/ns, 79.093 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    | 12.438     | 12.438     | 12.438     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039835   | 0.039835   | 0.039835   |   0.0 |  0.32
Output  | 9.0291e-05 | 9.0291e-05 | 9.0291e-05 |   0.0 |  0.00
Modify  | 0.14373    | 0.14373    | 0.14373    |   0.0 |  1.14
Other   |            | 0.02196    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5165.00 ave        5165 max        5165 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:      312386.0 ave      312386 max      312386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312386
Ave neighs/atom = 156.19300
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 = 253.320564417372, Press = 2.7641713494148
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -7153.0306   -7153.0306   -7219.5619   -7219.5619    257.48323    257.48323    23473.342    23473.342    1768.9745    1768.9745 
   23000   -7153.1761   -7153.1761   -7218.2562   -7218.2562    251.86678    251.86678    23469.399    23469.399    1969.7088    1969.7088 
Loop time of 12.629 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.841 ns/day, 3.508 hours/ns, 79.183 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    | 12.425     | 12.425     | 12.425     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03986    | 0.03986    | 0.03986    |   0.0 |  0.32
Output  | 6.1517e-05 | 6.1517e-05 | 6.1517e-05 |   0.0 |  0.00
Modify  | 0.14282    | 0.14282    | 0.14282    |   0.0 |  1.13
Other   |            | 0.02144    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5158.00 ave        5158 max        5158 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:      312038.0 ave      312038 max      312038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312038
Ave neighs/atom = 156.01900
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 = 253.344691293949, Press = 2.205857104515
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -7153.1761   -7153.1761   -7218.2562   -7218.2562    251.86678    251.86678    23469.399    23469.399    1969.7088    1969.7088 
   24000   -7151.1619   -7151.1619   -7217.2008   -7217.2008    255.57754    255.57754    23500.368    23500.368    512.21439    512.21439 
Loop time of 12.6317 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.840 ns/day, 3.509 hours/ns, 79.166 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    | 12.427     | 12.427     | 12.427     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039996   | 0.039996   | 0.039996   |   0.0 |  0.32
Output  | 0.00016451 | 0.00016451 | 0.00016451 |   0.0 |  0.00
Modify  | 0.14311    | 0.14311    | 0.14311    |   0.0 |  1.13
Other   |            | 0.02157    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5150.00 ave        5150 max        5150 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:      312114.0 ave      312114 max      312114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312114
Ave neighs/atom = 156.05700
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 = 253.347757251161, Press = 2.99555987328036
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -7151.1619   -7151.1619   -7217.2008   -7217.2008    255.57754    255.57754    23500.368    23500.368    512.21439    512.21439 
   25000   -7155.2376   -7155.2376    -7219.939    -7219.939    250.40139    250.40139    23485.267    23485.267     780.9113     780.9113 
Loop time of 12.6221 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.845 ns/day, 3.506 hours/ns, 79.226 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    | 12.419     | 12.419     | 12.419     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039535   | 0.039535   | 0.039535   |   0.0 |  0.31
Output  | 9.8273e-05 | 9.8273e-05 | 9.8273e-05 |   0.0 |  0.00
Modify  | 0.14207    | 0.14207    | 0.14207    |   0.0 |  1.13
Other   |            | 0.02133    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5152.00 ave        5152 max        5152 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:      311686.0 ave      311686 max      311686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311686
Ave neighs/atom = 155.84300
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 = 253.376529836156, Press = 3.94274759996933
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -7155.2376   -7155.2376    -7219.939    -7219.939    250.40139    250.40139    23485.267    23485.267     780.9113     780.9113 
   26000    -7153.067    -7153.067   -7218.7504   -7218.7504    254.20156    254.20156    23477.272    23477.272    1627.2774    1627.2774 
Loop time of 12.6335 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.839 ns/day, 3.509 hours/ns, 79.154 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    | 12.43      | 12.43      | 12.43      |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039911   | 0.039911   | 0.039911   |   0.0 |  0.32
Output  | 8.8018e-05 | 8.8018e-05 | 8.8018e-05 |   0.0 |  0.00
Modify  | 0.1422     | 0.1422     | 0.1422     |   0.0 |  1.13
Other   |            | 0.0213     |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5153.00 ave        5153 max        5153 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:      311922.0 ave      311922 max      311922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311922
Ave neighs/atom = 155.96100
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 = 253.335485505426, Press = 2.63629367141101
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000    -7153.067    -7153.067   -7218.7504   -7218.7504    254.20156    254.20156    23477.272    23477.272    1627.2774    1627.2774 
   27000   -7152.6542   -7152.6542   -7219.8191   -7219.8191    259.93536    259.93536    23463.414    23463.414    2331.8892    2331.8892 
Loop time of 12.5937 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.861 ns/day, 3.498 hours/ns, 79.405 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    | 12.391     | 12.391     | 12.391     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039645   | 0.039645   | 0.039645   |   0.0 |  0.31
Output  | 7.8712e-05 | 7.8712e-05 | 7.8712e-05 |   0.0 |  0.00
Modify  | 0.14166    | 0.14166    | 0.14166    |   0.0 |  1.12
Other   |            | 0.02125    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5175.00 ave        5175 max        5175 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:      312310.0 ave      312310 max      312310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312310
Ave neighs/atom = 156.15500
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 = 253.311904382715, Press = 1.53528108949453
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -7152.6542   -7152.6542   -7219.8191   -7219.8191    259.93536    259.93536    23463.414    23463.414    2331.8892    2331.8892 
   28000    -7155.207    -7155.207   -7220.3571   -7220.3571     252.1379     252.1379    23465.511    23465.511    2376.8932    2376.8932 
Loop time of 12.3112 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.018 ns/day, 3.420 hours/ns, 81.227 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    | 12.113     | 12.113     | 12.113     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039065   | 0.039065   | 0.039065   |   0.0 |  0.32
Output  | 6.0673e-05 | 6.0673e-05 | 6.0673e-05 |   0.0 |  0.00
Modify  | 0.13781    | 0.13781    | 0.13781    |   0.0 |  1.12
Other   |            | 0.02087    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5194.00 ave        5194 max        5194 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:      312242.0 ave      312242 max      312242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312242
Ave neighs/atom = 156.12100
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 = 253.309847236793, Press = 3.47275840497351
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000    -7155.207    -7155.207   -7220.3571   -7220.3571     252.1379     252.1379    23465.511    23465.511    2376.8932    2376.8932 
   29000   -7152.4551   -7152.4551   -7217.3943   -7217.3943    251.32123    251.32123    23458.564    23458.564    3761.9332    3761.9332 
Loop time of 12.291 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.030 ns/day, 3.414 hours/ns, 81.361 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    | 12.093     | 12.093     | 12.093     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038977   | 0.038977   | 0.038977   |   0.0 |  0.32
Output  | 8.3894e-05 | 8.3894e-05 | 8.3894e-05 |   0.0 |  0.00
Modify  | 0.13802    | 0.13802    | 0.13802    |   0.0 |  1.12
Other   |            | 0.02097    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5164.00 ave        5164 max        5164 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:      312124.0 ave      312124 max      312124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312124
Ave neighs/atom = 156.06200
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 = 253.342617915166, Press = 5.42259178933657
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -7152.4551   -7152.4551   -7217.3943   -7217.3943    251.32123    251.32123    23458.564    23458.564    3761.9332    3761.9332 
   30000   -7152.9039   -7152.9039   -7217.6419   -7217.6419     250.5429     250.5429    23482.935    23482.935     1219.417     1219.417 
Loop time of 12.2882 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.031 ns/day, 3.413 hours/ns, 81.379 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    | 12.09      | 12.09      | 12.09      |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038953   | 0.038953   | 0.038953   |   0.0 |  0.32
Output  | 6.1235e-05 | 6.1235e-05 | 6.1235e-05 |   0.0 |  0.00
Modify  | 0.13814    | 0.13814    | 0.13814    |   0.0 |  1.12
Other   |            | 0.02111    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5170.00 ave        5170 max        5170 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:      312002.0 ave      312002 max      312002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312002
Ave neighs/atom = 156.00100
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 = 253.354000715874, Press = 2.23452460400098
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -7152.9039   -7152.9039   -7217.6419   -7217.6419     250.5429     250.5429    23482.935    23482.935     1219.417     1219.417 
   31000   -7153.6529   -7153.6529   -7217.0753   -7217.0753    245.45125    245.45125    23467.774    23467.774    1838.0205    1838.0205 
Loop time of 12.284 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.034 ns/day, 3.412 hours/ns, 81.406 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    | 12.087     | 12.087     | 12.087     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038883   | 0.038883   | 0.038883   |   0.0 |  0.32
Output  | 6.0317e-05 | 6.0317e-05 | 6.0317e-05 |   0.0 |  0.00
Modify  | 0.13772    | 0.13772    | 0.13772    |   0.0 |  1.12
Other   |            | 0.02086    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5160.00 ave        5160 max        5160 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:      312186.0 ave      312186 max      312186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312186
Ave neighs/atom = 156.09300
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 = 253.357972579368, Press = 2.86653773784135
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -7153.6529   -7153.6529   -7217.0753   -7217.0753    245.45125    245.45125    23467.774    23467.774    1838.0205    1838.0205 
   32000   -7154.3507   -7154.3507   -7218.3333   -7218.3333    247.61954    247.61954    23464.418    23464.418    2474.8369    2474.8369 
Loop time of 12.2838 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.034 ns/day, 3.412 hours/ns, 81.408 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    | 12.086     | 12.086     | 12.086     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039054   | 0.039054   | 0.039054   |   0.0 |  0.32
Output  | 8.3803e-05 | 8.3803e-05 | 8.3803e-05 |   0.0 |  0.00
Modify  | 0.13792    | 0.13792    | 0.13792    |   0.0 |  1.12
Other   |            | 0.021      |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5165.00 ave        5165 max        5165 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:      312284.0 ave      312284 max      312284 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312284
Ave neighs/atom = 156.14200
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 = 253.259481087222, Press = 2.12306855321685
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -7154.3507   -7154.3507   -7218.3333   -7218.3333    247.61954    247.61954    23464.418    23464.418    2474.8369    2474.8369 
   33000   -7152.9248   -7152.9248   -7219.2514   -7219.2514    256.69064    256.69064    23474.638    23474.638    1913.2629    1913.2629 
Loop time of 12.2901 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.030 ns/day, 3.414 hours/ns, 81.366 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    | 12.092     | 12.092     | 12.092     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038974   | 0.038974   | 0.038974   |   0.0 |  0.32
Output  | 5.823e-05  | 5.823e-05  | 5.823e-05  |   0.0 |  0.00
Modify  | 0.13781    | 0.13781    | 0.13781    |   0.0 |  1.12
Other   |            | 0.02087    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5175.00 ave        5175 max        5175 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:      312178.0 ave      312178 max      312178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312178
Ave neighs/atom = 156.08900
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 = 253.248198539458, Press = 1.66931307985819
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -7152.9248   -7152.9248   -7219.2514   -7219.2514    256.69064    256.69064    23474.638    23474.638    1913.2629    1913.2629 
   34000   -7154.9311   -7154.9311   -7218.3407   -7218.3407    245.40162    245.40162    23475.212    23475.212    1622.5652    1622.5652 
Loop time of 12.3049 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.022 ns/day, 3.418 hours/ns, 81.269 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    | 12.107     | 12.107     | 12.107     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038944   | 0.038944   | 0.038944   |   0.0 |  0.32
Output  | 5.8472e-05 | 5.8472e-05 | 5.8472e-05 |   0.0 |  0.00
Modify  | 0.13816    | 0.13816    | 0.13816    |   0.0 |  1.12
Other   |            | 0.02087    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5165.00 ave        5165 max        5165 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:      312068.0 ave      312068 max      312068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312068
Ave neighs/atom = 156.03400
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 = 253.157328457777, Press = 1.2694110501952
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -7154.9311   -7154.9311   -7218.3407   -7218.3407    245.40162    245.40162    23475.212    23475.212    1622.5652    1622.5652 
   35000   -7153.7621   -7153.7621   -7219.1623   -7219.1623    253.10532    253.10532    23467.241    23467.241    2188.3129    2188.3129 
Loop time of 12.2891 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.031 ns/day, 3.414 hours/ns, 81.373 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    | 12.091     | 12.091     | 12.091     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039114   | 0.039114   | 0.039114   |   0.0 |  0.32
Output  | 5.6843e-05 | 5.6843e-05 | 5.6843e-05 |   0.0 |  0.00
Modify  | 0.13781    | 0.13781    | 0.13781    |   0.0 |  1.12
Other   |            | 0.02082    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5161.00 ave        5161 max        5161 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:      312196.0 ave      312196 max      312196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312196
Ave neighs/atom = 156.09800
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 = 253.170362417694, Press = 1.62037451694954
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -7153.7621   -7153.7621   -7219.1623   -7219.1623    253.10532    253.10532    23467.241    23467.241    2188.3129    2188.3129 
   36000   -7151.4789   -7151.4789   -7217.9454   -7217.9454    257.23252    257.23252    23476.057    23476.057    2085.4692    2085.4692 
Loop time of 12.2872 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.032 ns/day, 3.413 hours/ns, 81.385 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    | 12.089     | 12.089     | 12.089     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039088   | 0.039088   | 0.039088   |   0.0 |  0.32
Output  | 8.0565e-05 | 8.0565e-05 | 8.0565e-05 |   0.0 |  0.00
Modify  | 0.1378     | 0.1378     | 0.1378     |   0.0 |  1.12
Other   |            | 0.02078    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5162.00 ave        5162 max        5162 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:      312262.0 ave      312262 max      312262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312262
Ave neighs/atom = 156.13100
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
23496.7759736363

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0