# 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 2.794781357049942*${_u_distance}
variable latticeconst_converted equal 2.794781357049942*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.79478135704994
Lattice spacing in x,y,z = 2.7947814 2.7947814 2.7947814
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 (27.947814 27.947814 27.947814)
  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 (27.947814 27.947814 27.947814)
  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_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_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 21829.4861432565    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 21829.4861432565/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 21829.4861432565/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 21829.4861432565/(1*1*${_u_distance})
variable      V0_metal equal 21829.4861432565/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 21829.4861432565*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 21829.4861432565 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6

@Article{tadmor:elliott:2011,
 author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
 title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
 journal = {{JOM}},
 year =    2011,
 volume =  63,
 number =  17,
 pages =   {17},
 doi =     {10.1007/s11837-011-0102-6}
}

- OpenKIM potential: https://openkim.org/cite/MO_657255834688_000#item-citation

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8223.5721   -8223.5721   -8288.9838   -8288.9838       253.15       253.15    21829.486    21829.486     3200.619     3200.619 
    1000    -8193.497    -8193.497     -8259.42     -8259.42    255.12852    255.12852    22304.048    22304.048    -239.2991    -239.2991 
Loop time of 14.2982 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.043 ns/day, 3.972 hours/ns, 69.939 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    | 14.007     | 14.007     | 14.007     |   0.0 | 97.97
Neigh   | 0.042043   | 0.042043   | 0.042043   |   0.0 |  0.29
Comm    | 0.04947    | 0.04947    | 0.04947    |   0.0 |  0.35
Output  | 0.0002223  | 0.0002223  | 0.0002223  |   0.0 |  0.00
Modify  | 0.16799    | 0.16799    | 0.16799    |   0.0 |  1.17
Other   |            | 0.03122    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5483.00 ave        5483 max        5483 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:      341858.0 ave      341858 max      341858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341858
Ave neighs/atom = 170.92900
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 = 7.80375
  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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -8193.497    -8193.497     -8259.42     -8259.42    255.12852    255.12852    22304.048    22304.048    -239.2991    -239.2991 
    2000     -8205.55     -8205.55   -8273.6252   -8273.6252     263.4583     263.4583    22255.945    22255.945   -48.903679   -48.903679 
Loop time of 13.6411 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.334 ns/day, 3.789 hours/ns, 73.308 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.416     | 13.416     | 13.416     |   0.0 | 98.35
Neigh   | 0.020549   | 0.020549   | 0.020549   |   0.0 |  0.15
Comm    | 0.042103   | 0.042103   | 0.042103   |   0.0 |  0.31
Output  | 9.5461e-05 | 9.5461e-05 | 9.5461e-05 |   0.0 |  0.00
Modify  | 0.1405     | 0.1405     | 0.1405     |   0.0 |  1.03
Other   |            | 0.02192    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5482.00 ave        5482 max        5482 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:      346000.0 ave      346000 max      346000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 346000
Ave neighs/atom = 173.00000
Neighbor list builds = 1
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000     -8205.55     -8205.55   -8273.6252   -8273.6252     263.4583     263.4583    22255.945    22255.945   -48.903679   -48.903679 
    3000   -8210.1948   -8210.1948   -8278.0008   -8278.0008    262.41604    262.41604    22213.834    22213.834    2164.8815    2164.8815 
Loop time of 13.7023 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.306 ns/day, 3.806 hours/ns, 72.981 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.478     | 13.478     | 13.478     |   0.0 | 98.36
Neigh   | 0.020564   | 0.020564   | 0.020564   |   0.0 |  0.15
Comm    | 0.041711   | 0.041711   | 0.041711   |   0.0 |  0.30
Output  | 0.00010915 | 0.00010915 | 0.00010915 |   0.0 |  0.00
Modify  | 0.13996    | 0.13996    | 0.13996    |   0.0 |  1.02
Other   |            | 0.02176    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5535.00 ave        5535 max        5535 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:      350066.0 ave      350066 max      350066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350066
Ave neighs/atom = 175.03300
Neighbor list builds = 1
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8210.1948   -8210.1948   -8278.0008   -8278.0008    262.41604    262.41604    22213.834    22213.834    2164.8815    2164.8815 
    4000   -8215.5202   -8215.5202   -8282.4883   -8282.4883    259.17321    259.17321    22228.661    22228.661   -761.71461   -761.71461 
Loop time of 13.6212 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.343 ns/day, 3.784 hours/ns, 73.415 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.418     | 13.418     | 13.418     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041573   | 0.041573   | 0.041573   |   0.0 |  0.31
Output  | 6.1631e-05 | 6.1631e-05 | 6.1631e-05 |   0.0 |  0.00
Modify  | 0.1402     | 0.1402     | 0.1402     |   0.0 |  1.03
Other   |            | 0.02167    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5535.00 ave        5535 max        5535 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:      350696.0 ave      350696 max      350696 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350696
Ave neighs/atom = 175.34800
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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8215.5202   -8215.5202   -8282.4883   -8282.4883    259.17321    259.17321    22228.661    22228.661   -761.71461   -761.71461 
    5000   -8213.7423   -8213.7423   -8279.4284   -8279.4284    254.21176    254.21176    22239.052    22239.052   -534.85948   -534.85948 
Loop time of 13.628 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.340 ns/day, 3.786 hours/ns, 73.378 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.424     | 13.424     | 13.424     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041757   | 0.041757   | 0.041757   |   0.0 |  0.31
Output  | 7.7384e-05 | 7.7384e-05 | 7.7384e-05 |   0.0 |  0.00
Modify  | 0.14076    | 0.14076    | 0.14076    |   0.0 |  1.03
Other   |            | 0.02179    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5542.00 ave        5542 max        5542 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:      350978.0 ave      350978 max      350978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350978
Ave neighs/atom = 175.48900
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 = 253.348050499877, Press = 639.397556670967
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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8213.7423   -8213.7423   -8279.4284   -8279.4284    254.21176    254.21176    22239.052    22239.052   -534.85948   -534.85948 
    6000   -8216.8812   -8216.8812   -8282.6802   -8282.6802    254.64878    254.64878     22204.61     22204.61    1382.1886    1382.1886 
Loop time of 13.6322 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.338 ns/day, 3.787 hours/ns, 73.356 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.424     | 13.424     | 13.424     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041603   | 0.041603   | 0.041603   |   0.0 |  0.31
Output  | 4.8768e-05 | 4.8768e-05 | 4.8768e-05 |   0.0 |  0.00
Modify  | 0.14441    | 0.14441    | 0.14441    |   0.0 |  1.06
Other   |            | 0.0217     |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5528.00 ave        5528 max        5528 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:      350678.0 ave      350678 max      350678 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350678
Ave neighs/atom = 175.33900
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 = 252.973324085502, Press = -18.6493864036441
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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8216.8812   -8216.8812   -8282.6802   -8282.6802    254.64878    254.64878     22204.61     22204.61    1382.1886    1382.1886 
    7000   -8215.8253   -8215.8253   -8281.2803   -8281.2803    253.31766    253.31766    22271.429    22271.429   -3312.4753   -3312.4753 
Loop time of 13.6293 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.339 ns/day, 3.786 hours/ns, 73.371 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.422     | 13.422     | 13.422     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041586   | 0.041586   | 0.041586   |   0.0 |  0.31
Output  | 6.0251e-05 | 6.0251e-05 | 6.0251e-05 |   0.0 |  0.00
Modify  | 0.14424    | 0.14424    | 0.14424    |   0.0 |  1.06
Other   |            | 0.02163    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5530.00 ave        5530 max        5530 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:      351272.0 ave      351272 max      351272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351272
Ave neighs/atom = 175.63600
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 = 254.035365695405, Press = 2.47222549286949
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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8215.8253   -8215.8253   -8281.2803   -8281.2803    253.31766    253.31766    22271.429    22271.429   -3312.4753   -3312.4753 
    8000   -8213.8841   -8213.8841   -8280.1392   -8280.1392    256.41376    256.41376    22214.468    22214.468    1094.8111    1094.8111 
Loop time of 13.5826 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.361 ns/day, 3.773 hours/ns, 73.624 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.375     | 13.375     | 13.375     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041766   | 0.041766   | 0.041766   |   0.0 |  0.31
Output  | 0.00015851 | 0.00015851 | 0.00015851 |   0.0 |  0.00
Modify  | 0.14357    | 0.14357    | 0.14357    |   0.0 |  1.06
Other   |            | 0.02158    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5530.00 ave        5530 max        5530 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:      350266.0 ave      350266 max      350266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350266
Ave neighs/atom = 175.13300
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 = 254.108093085831, Press = 9.07655967217418
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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8213.8841   -8213.8841   -8280.1392   -8280.1392    256.41376    256.41376    22214.468    22214.468    1094.8111    1094.8111 
    9000   -8216.3003   -8216.3003   -8280.6759   -8280.6759    249.14002    249.14002    22229.309    22229.309   -115.13154   -115.13154 
Loop time of 13.6179 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.345 ns/day, 3.783 hours/ns, 73.433 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.411     | 13.411     | 13.411     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042038   | 0.042038   | 0.042038   |   0.0 |  0.31
Output  | 6.4841e-05 | 6.4841e-05 | 6.4841e-05 |   0.0 |  0.00
Modify  | 0.14363    | 0.14363    | 0.14363    |   0.0 |  1.05
Other   |            | 0.02156    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5525.00 ave        5525 max        5525 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:      351308.0 ave      351308 max      351308 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351308
Ave neighs/atom = 175.65400
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 = 254.047411638588, Press = 11.0299320860499
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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8216.3003   -8216.3003   -8280.6759   -8280.6759    249.14002    249.14002    22229.309    22229.309   -115.13154   -115.13154 
   10000   -8214.9485   -8214.9485   -8280.4238   -8280.4238    253.39617    253.39617    22225.094    22225.094    316.31153    316.31153 
Loop time of 13.6396 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.334 ns/day, 3.789 hours/ns, 73.316 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.432     | 13.432     | 13.432     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041809   | 0.041809   | 0.041809   |   0.0 |  0.31
Output  | 8.8891e-05 | 8.8891e-05 | 8.8891e-05 |   0.0 |  0.00
Modify  | 0.14418    | 0.14418    | 0.14418    |   0.0 |  1.06
Other   |            | 0.02171    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5537.00 ave        5537 max        5537 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:      351282.0 ave      351282 max      351282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351282
Ave neighs/atom = 175.64100
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 = 253.260985893254, Press = 2.60256728220948
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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8214.9485   -8214.9485   -8280.4238   -8280.4238    253.39617    253.39617    22225.094    22225.094    316.31153    316.31153 
   11000   -8217.0012   -8217.0012     -8281.82     -8281.82    250.85555    250.85555    22188.743    22188.743    3107.4035    3107.4035 
Loop time of 13.6175 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.345 ns/day, 3.783 hours/ns, 73.435 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.41      | 13.41      | 13.41      |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041784   | 0.041784   | 0.041784   |   0.0 |  0.31
Output  | 9.4073e-05 | 9.4073e-05 | 9.4073e-05 |   0.0 |  0.00
Modify  | 0.14408    | 0.14408    | 0.14408    |   0.0 |  1.06
Other   |            | 0.02193    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5534.00 ave        5534 max        5534 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:      351194.0 ave      351194 max      351194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351194
Ave neighs/atom = 175.59700
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 = 253.180404949357, Press = 4.77206617495472
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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8217.0012   -8217.0012     -8281.82     -8281.82    250.85555    250.85555    22188.743    22188.743    3107.4035    3107.4035 
   12000   -8214.0761   -8214.0761   -8279.2928   -8279.2928    252.39541    252.39541    22252.899    22252.899   -1236.1232   -1236.1232 
Loop time of 13.6232 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.342 ns/day, 3.784 hours/ns, 73.404 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.416     | 13.416     | 13.416     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041635   | 0.041635   | 0.041635   |   0.0 |  0.31
Output  | 8.752e-05  | 8.752e-05  | 8.752e-05  |   0.0 |  0.00
Modify  | 0.14397    | 0.14397    | 0.14397    |   0.0 |  1.06
Other   |            | 0.02152    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5541.00 ave        5541 max        5541 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:      351702.0 ave      351702 max      351702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351702
Ave neighs/atom = 175.85100
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 = 253.465121341626, Press = -2.9802419834059
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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8214.0761   -8214.0761   -8279.2928   -8279.2928    252.39541    252.39541    22252.899    22252.899   -1236.1232   -1236.1232 
   13000   -8216.7801   -8216.7801   -8282.4405   -8282.4405     254.1128     254.1128    22220.367    22220.367    538.11433    538.11433 
Loop time of 13.613 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.347 ns/day, 3.781 hours/ns, 73.459 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.406     | 13.406     | 13.406     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041859   | 0.041859   | 0.041859   |   0.0 |  0.31
Output  | 9.3487e-05 | 9.3487e-05 | 9.3487e-05 |   0.0 |  0.00
Modify  | 0.14394    | 0.14394    | 0.14394    |   0.0 |  1.06
Other   |            | 0.02156    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5527.00 ave        5527 max        5527 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:      350866.0 ave      350866 max      350866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350866
Ave neighs/atom = 175.43300
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 = 253.637377327042, Press = 7.47834052363186
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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8216.7801   -8216.7801   -8282.4405   -8282.4405     254.1128     254.1128    22220.367    22220.367    538.11433    538.11433 
   14000   -8214.2174   -8214.2174   -8281.0875   -8281.0875    258.79413    258.79413    22242.412    22242.412   -1204.7546   -1204.7546 
Loop time of 13.6241 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.342 ns/day, 3.784 hours/ns, 73.399 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.416     | 13.416     | 13.416     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041816   | 0.041816   | 0.041816   |   0.0 |  0.31
Output  | 6.2563e-05 | 6.2563e-05 | 6.2563e-05 |   0.0 |  0.00
Modify  | 0.14415    | 0.14415    | 0.14415    |   0.0 |  1.06
Other   |            | 0.02167    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5535.00 ave        5535 max        5535 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:      351472.0 ave      351472 max      351472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351472
Ave neighs/atom = 175.73600
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 = 253.381290106802, Press = 2.26400314009427
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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8214.2174   -8214.2174   -8281.0875   -8281.0875    258.79413    258.79413    22242.412    22242.412   -1204.7546   -1204.7546 
   15000   -8215.0623   -8215.0623   -8280.8833   -8280.8833    254.73407    254.73407    22232.741    22232.741     252.7748     252.7748 
Loop time of 13.5976 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.354 ns/day, 3.777 hours/ns, 73.543 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.39      | 13.39      | 13.39      |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041766   | 0.041766   | 0.041766   |   0.0 |  0.31
Output  | 9.108e-05  | 9.108e-05  | 9.108e-05  |   0.0 |  0.00
Modify  | 0.1443     | 0.1443     | 0.1443     |   0.0 |  1.06
Other   |            | 0.0217     |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5529.00 ave        5529 max        5529 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:      350672.0 ave      350672 max      350672 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350672
Ave neighs/atom = 175.33600
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 = 253.339957466343, Press = 4.39251971440533
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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8215.0623   -8215.0623   -8280.8833   -8280.8833    254.73407    254.73407    22232.741    22232.741     252.7748     252.7748 
   16000   -8215.3985   -8215.3985   -8280.2474   -8280.2474    250.97198    250.97198    22248.597    22248.597   -1486.3278   -1486.3278 
Loop time of 13.6233 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.342 ns/day, 3.784 hours/ns, 73.404 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.416     | 13.416     | 13.416     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041425   | 0.041425   | 0.041425   |   0.0 |  0.30
Output  | 6.0907e-05 | 6.0907e-05 | 6.0907e-05 |   0.0 |  0.00
Modify  | 0.14395    | 0.14395    | 0.14395    |   0.0 |  1.06
Other   |            | 0.02164    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5542.00 ave        5542 max        5542 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:      351318.0 ave      351318 max      351318 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351318
Ave neighs/atom = 175.65900
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 = 253.524672870601, Press = -1.13467966359554
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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8215.3985   -8215.3985   -8280.2474   -8280.2474    250.97198    250.97198    22248.597    22248.597   -1486.3278   -1486.3278 
   17000   -8214.3595   -8214.3595   -8279.5202   -8279.5202    252.17891    252.17891    22203.606    22203.606    2848.8306    2848.8306 
Loop time of 13.6051 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.351 ns/day, 3.779 hours/ns, 73.502 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.398     | 13.398     | 13.398     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041645   | 0.041645   | 0.041645   |   0.0 |  0.31
Output  | 7.9623e-05 | 7.9623e-05 | 7.9623e-05 |   0.0 |  0.00
Modify  | 0.1437     | 0.1437     | 0.1437     |   0.0 |  1.06
Other   |            | 0.02147    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5534.00 ave        5534 max        5534 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:      350952.0 ave      350952 max      350952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350952
Ave neighs/atom = 175.47600
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 = 253.462963431548, Press = 3.22607160081283
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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8214.3595   -8214.3595   -8279.5202   -8279.5202    252.17891    252.17891    22203.606    22203.606    2848.8306    2848.8306 
   18000   -8216.4784   -8216.4784   -8283.7391   -8283.7391     260.3059     260.3059    22233.699    22233.699   -867.28759   -867.28759 
Loop time of 13.6125 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.347 ns/day, 3.781 hours/ns, 73.462 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.405     | 13.405     | 13.405     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041912   | 0.041912   | 0.041912   |   0.0 |  0.31
Output  | 6.3414e-05 | 6.3414e-05 | 6.3414e-05 |   0.0 |  0.00
Modify  | 0.14365    | 0.14365    | 0.14365    |   0.0 |  1.06
Other   |            | 0.02158    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5541.00 ave        5541 max        5541 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:      351662.0 ave      351662 max      351662 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351662
Ave neighs/atom = 175.83100
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 = 253.656288726096, Press = -2.37395206071949
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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8216.4784   -8216.4784   -8283.7391   -8283.7391     260.3059     260.3059    22233.699    22233.699   -867.28759   -867.28759 
   19000   -8214.2324   -8214.2324   -8279.1737   -8279.1737    251.32955    251.32955    22191.732    22191.732    3786.2814    3786.2814 
Loop time of 13.6035 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.351 ns/day, 3.779 hours/ns, 73.510 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.396     | 13.396     | 13.396     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041901   | 0.041901   | 0.041901   |   0.0 |  0.31
Output  | 6.3054e-05 | 6.3054e-05 | 6.3054e-05 |   0.0 |  0.00
Modify  | 0.14384    | 0.14384    | 0.14384    |   0.0 |  1.06
Other   |            | 0.02167    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5538.00 ave        5538 max        5538 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:      351408.0 ave      351408 max      351408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351408
Ave neighs/atom = 175.70400
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 = 253.58227085379, Press = 5.45092269330314
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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8214.2324   -8214.2324   -8279.1737   -8279.1737    251.32955    251.32955    22191.732    22191.732    3786.2814    3786.2814 
   20000   -8216.8486   -8216.8486   -8282.1322   -8282.1322     252.6542     252.6542    22255.201    22255.201   -2729.7878   -2729.7878 
Loop time of 13.6179 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.345 ns/day, 3.783 hours/ns, 73.433 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.411     | 13.411     | 13.411     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041656   | 0.041656   | 0.041656   |   0.0 |  0.31
Output  | 6.1016e-05 | 6.1016e-05 | 6.1016e-05 |   0.0 |  0.00
Modify  | 0.14396    | 0.14396    | 0.14396    |   0.0 |  1.06
Other   |            | 0.02172    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5540.00 ave        5540 max        5540 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:      351886.0 ave      351886 max      351886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351886
Ave neighs/atom = 175.94300
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 = 253.394164874389, Press = -1.83661686817489
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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8216.8486   -8216.8486   -8282.1322   -8282.1322     252.6542     252.6542    22255.201    22255.201   -2729.7878   -2729.7878 
   21000   -8216.1006   -8216.1006   -8281.7798   -8281.7798    254.18546    254.18546    22219.806    22219.806   -29.025831   -29.025831 
Loop time of 13.6118 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.347 ns/day, 3.781 hours/ns, 73.466 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.404     | 13.404     | 13.404     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04193    | 0.04193    | 0.04193    |   0.0 |  0.31
Output  | 6.3552e-05 | 6.3552e-05 | 6.3552e-05 |   0.0 |  0.00
Modify  | 0.14385    | 0.14385    | 0.14385    |   0.0 |  1.06
Other   |            | 0.0216     |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5535.00 ave        5535 max        5535 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:      350956.0 ave      350956 max      350956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350956
Ave neighs/atom = 175.47800
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 = 253.315536269925, Press = 1.53877505299587
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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8216.1006   -8216.1006   -8281.7798   -8281.7798    254.18546    254.18546    22219.806    22219.806   -29.025831   -29.025831 
   22000   -8215.9617   -8215.9617   -8280.1366   -8280.1366    248.36336    248.36336    22245.579    22245.579   -897.77249   -897.77249 
Loop time of 13.5956 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.355 ns/day, 3.777 hours/ns, 73.553 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.389     | 13.389     | 13.389     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041608   | 0.041608   | 0.041608   |   0.0 |  0.31
Output  | 9.0358e-05 | 9.0358e-05 | 9.0358e-05 |   0.0 |  0.00
Modify  | 0.14379    | 0.14379    | 0.14379    |   0.0 |  1.06
Other   |            | 0.02159    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5527.00 ave        5527 max        5527 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:      351362.0 ave      351362 max      351362 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351362
Ave neighs/atom = 175.68100
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 = 253.216566053465, Press = 1.65864394569511
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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8215.9617   -8215.9617   -8280.1366   -8280.1366    248.36336    248.36336    22245.579    22245.579   -897.77249   -897.77249 
   23000   -8216.0167   -8216.0167   -8281.1188   -8281.1188    251.95165    251.95165    22209.711    22209.711     1658.358     1658.358 
Loop time of 13.6001 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.353 ns/day, 3.778 hours/ns, 73.529 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.393     | 13.393     | 13.393     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041691   | 0.041691   | 0.041691   |   0.0 |  0.31
Output  | 6.4079e-05 | 6.4079e-05 | 6.4079e-05 |   0.0 |  0.00
Modify  | 0.14393    | 0.14393    | 0.14393    |   0.0 |  1.06
Other   |            | 0.02156    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5534.00 ave        5534 max        5534 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:      350892.0 ave      350892 max      350892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350892
Ave neighs/atom = 175.44600
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 = 253.182713644314, Press = 1.00047022538329
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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -8216.0167   -8216.0167   -8281.1188   -8281.1188    251.95165    251.95165    22209.711    22209.711     1658.358     1658.358 
   24000   -8214.4279   -8214.4279   -8280.6639   -8280.6639    256.34004    256.34004    22253.106    22253.106   -1955.2907   -1955.2907 
Loop time of 13.5979 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.354 ns/day, 3.777 hours/ns, 73.541 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.391     | 13.391     | 13.391     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041588   | 0.041588   | 0.041588   |   0.0 |  0.31
Output  | 6.2595e-05 | 6.2595e-05 | 6.2595e-05 |   0.0 |  0.00
Modify  | 0.14368    | 0.14368    | 0.14368    |   0.0 |  1.06
Other   |            | 0.02148    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5532.00 ave        5532 max        5532 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:      351744.0 ave      351744 max      351744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351744
Ave neighs/atom = 175.87200
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 = 253.051642249156, Press = -0.748824692904117
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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -8214.4279   -8214.4279   -8280.6639   -8280.6639    256.34004    256.34004    22253.106    22253.106   -1955.2907   -1955.2907 
   25000   -8217.1414   -8217.1414   -8281.8764   -8281.8764    250.53107    250.53107    22194.311    22194.311    2384.5017    2384.5017 
Loop time of 13.587 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.359 ns/day, 3.774 hours/ns, 73.600 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.385     | 13.385     | 13.385     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040816   | 0.040816   | 0.040816   |   0.0 |  0.30
Output  | 6.3022e-05 | 6.3022e-05 | 6.3022e-05 |   0.0 |  0.00
Modify  | 0.13978    | 0.13978    | 0.13978    |   0.0 |  1.03
Other   |            | 0.02099    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5521.00 ave        5521 max        5521 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:      351122.0 ave      351122 max      351122 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351122
Ave neighs/atom = 175.56100
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 = 253.015164640294, Press = 5.8645289698306
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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -8217.1414   -8217.1414   -8281.8764   -8281.8764    250.53107    250.53107    22194.311    22194.311    2384.5017    2384.5017 
   26000   -8213.3863   -8213.3863   -8279.2103   -8279.2103    254.74564    254.74564    22249.173    22249.173   -1179.0353   -1179.0353 
Loop time of 13.5933 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.356 ns/day, 3.776 hours/ns, 73.566 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.391     | 13.391     | 13.391     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04078    | 0.04078    | 0.04078    |   0.0 |  0.30
Output  | 0.0003305  | 0.0003305  | 0.0003305  |   0.0 |  0.00
Modify  | 0.13951    | 0.13951    | 0.13951    |   0.0 |  1.03
Other   |            | 0.02148    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5527.00 ave        5527 max        5527 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:      351590.0 ave      351590 max      351590 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351590
Ave neighs/atom = 175.79500
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 = 253.016197619614, Press = -3.62789956771344
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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -8213.3863   -8213.3863   -8279.2103   -8279.2103    254.74564    254.74564    22249.173    22249.173   -1179.0353   -1179.0353 
   27000    -8215.936    -8215.936   -8280.9315   -8280.9315    251.53922    251.53922    22232.674    22232.674   -254.11007   -254.11007 
Loop time of 13.5895 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.358 ns/day, 3.775 hours/ns, 73.586 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.388     | 13.388     | 13.388     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040662   | 0.040662   | 0.040662   |   0.0 |  0.30
Output  | 6.2586e-05 | 6.2586e-05 | 6.2586e-05 |   0.0 |  0.00
Modify  | 0.1398     | 0.1398     | 0.1398     |   0.0 |  1.03
Other   |            | 0.02071    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5541.00 ave        5541 max        5541 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:      350994.0 ave      350994 max      350994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350994
Ave neighs/atom = 175.49700
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 = 253.091265932685, Press = 3.69890700081281
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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000    -8215.936    -8215.936   -8280.9315   -8280.9315    251.53922    251.53922    22232.674    22232.674   -254.11007   -254.11007 
   28000   -8216.6469   -8216.6469   -8279.8849   -8279.8849    244.73744    244.73744    22214.021    22214.021    1635.7635    1635.7635 
Loop time of 13.5825 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.361 ns/day, 3.773 hours/ns, 73.624 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.381     | 13.381     | 13.381     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040802   | 0.040802   | 0.040802   |   0.0 |  0.30
Output  | 6.4202e-05 | 6.4202e-05 | 6.4202e-05 |   0.0 |  0.00
Modify  | 0.1399     | 0.1399     | 0.1399     |   0.0 |  1.03
Other   |            | 0.02068    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5534.00 ave        5534 max        5534 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:      351148.0 ave      351148 max      351148 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351148
Ave neighs/atom = 175.57400
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
22230.1906645923

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0