# 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 3.52000077366829*${_u_distance}
variable latticeconst_converted equal 3.52000077366829*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52000077366829
Lattice spacing in x,y,z = 3.5200008 3.5200008 3.5200008
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 (35.200008 35.200008 35.200008)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.200008 35.200008 35.200008)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

kim_interactions Ni

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

kim interactions Ni
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_FarkasCaro_2018_FeNiCrCoCu__MO_803527979660_000
pair_coeff * * Ni
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43614.2367581851    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2367581851/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2367581851/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2367581851/(1*1*${_u_distance})
variable      V0_metal equal 43614.2367581851/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43614.2367581851*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43614.2367581851 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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_803527979660_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 = 10 10 10
  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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17638.129   -17638.129       -17800       -17800       313.15       313.15    43614.237    43614.237    3964.2175    3964.2175 
    1000   -17479.779   -17479.779   -17644.471   -17644.471    318.60743    318.60743    44174.072    44174.072   -2320.9475   -2320.9475 
Loop time of 30.9597 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.791 ns/day, 8.600 hours/ns, 32.300 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.502     | 30.502     | 30.502     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07207    | 0.07207    | 0.07207    |   0.0 |  0.23
Output  | 0.00021676 | 0.00021676 | 0.00021676 |   0.0 |  0.00
Modify  | 0.32967    | 0.32967    | 0.32967    |   0.0 |  1.06
Other   |            | 0.05536    |            |       |  0.18

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      704000.0 ave      704000 max      704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176.00000
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 = 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 = 10 10 10
  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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17479.779   -17479.779   -17644.471   -17644.471    318.60743    318.60743    44174.072    44174.072   -2320.9475   -2320.9475 
    2000   -17482.056   -17482.056    -17642.94    -17642.94    311.24044    311.24044    44104.172    44104.172    1140.7413    1140.7413 
Loop time of 30.5655 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.827 ns/day, 8.490 hours/ns, 32.717 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.14      | 30.14      | 30.14      |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067519   | 0.067519   | 0.067519   |   0.0 |  0.22
Output  | 0.0001316  | 0.0001316  | 0.0001316  |   0.0 |  0.00
Modify  | 0.3073     | 0.3073     | 0.3073     |   0.0 |  1.01
Other   |            | 0.05019    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      714604.0 ave      714604 max      714604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714604
Ave neighs/atom = 178.65100
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 = 10 10 10
  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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17482.056   -17482.056    -17642.94    -17642.94    311.24044    311.24044    44104.172    44104.172    1140.7413    1140.7413 
    3000   -17487.315   -17487.315   -17645.472   -17645.472    305.96659    305.96659    44110.403    44110.403    446.04666    446.04666 
Loop time of 29.8999 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.890 ns/day, 8.306 hours/ns, 33.445 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    | 29.493     | 29.493     | 29.493     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065061   | 0.065061   | 0.065061   |   0.0 |  0.22
Output  | 9.2852e-05 | 9.2852e-05 | 9.2852e-05 |   0.0 |  0.00
Modify  | 0.29434    | 0.29434    | 0.29434    |   0.0 |  0.98
Other   |            | 0.0474     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      715870.0 ave      715870 max      715870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715870
Ave neighs/atom = 178.96750
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 = 10 10 10
  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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17487.315   -17487.315   -17645.472   -17645.472    305.96659    305.96659    44110.403    44110.403    446.04666    446.04666 
    4000   -17479.484   -17479.484   -17643.221   -17643.221    316.76175    316.76175    44132.366    44132.366   -290.86812   -290.86812 
Loop time of 30.1904 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.862 ns/day, 8.386 hours/ns, 33.123 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    | 29.777     | 29.777     | 29.777     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066056   | 0.066056   | 0.066056   |   0.0 |  0.22
Output  | 0.00013685 | 0.00013685 | 0.00013685 |   0.0 |  0.00
Modify  | 0.29845    | 0.29845    | 0.29845    |   0.0 |  0.99
Other   |            | 0.04837    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      715626.0 ave      715626 max      715626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715626
Ave neighs/atom = 178.90650
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 = 10 10 10
  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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17479.484   -17479.484   -17643.221   -17643.221    316.76175    316.76175    44132.366    44132.366   -290.86812   -290.86812 
    5000   -17488.044   -17488.044    -17646.99    -17646.99    307.49321    307.49321    44098.578    44098.578    847.92345    847.92345 
Loop time of 30.146 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.866 ns/day, 8.374 hours/ns, 33.172 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    | 29.735     | 29.735     | 29.735     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065246   | 0.065246   | 0.065246   |   0.0 |  0.22
Output  | 7.0747e-05 | 7.0747e-05 | 7.0747e-05 |   0.0 |  0.00
Modify  | 0.29789    | 0.29789    | 0.29789    |   0.0 |  0.99
Other   |            | 0.0474     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      715630.0 ave      715630 max      715630 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715630
Ave neighs/atom = 178.90750
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 = 309.99762152728, Press = -370.96569403524
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 = 10 10 10
  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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17488.044   -17488.044    -17646.99    -17646.99    307.49321    307.49321    44098.578    44098.578    847.92345    847.92345 
    6000   -17481.729   -17481.729   -17641.008   -17641.008    308.13468    308.13468     44138.55     44138.55    -499.6899    -499.6899 
Loop time of 29.9042 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.889 ns/day, 8.307 hours/ns, 33.440 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    | 29.492     | 29.492     | 29.492     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064986   | 0.064986   | 0.064986   |   0.0 |  0.22
Output  | 9.4828e-05 | 9.4828e-05 | 9.4828e-05 |   0.0 |  0.00
Modify  | 0.30003    | 0.30003    | 0.30003    |   0.0 |  1.00
Other   |            | 0.04657    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      715864.0 ave      715864 max      715864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715864
Ave neighs/atom = 178.96600
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 = 313.151029978041, Press = 19.9975970124974
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 = 10 10 10
  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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17481.729   -17481.729   -17641.008   -17641.008    308.13468    308.13468     44138.55     44138.55    -499.6899    -499.6899 
    7000   -17483.804   -17483.804   -17644.828   -17644.828    311.51177    311.51177    44100.981    44100.981     974.5934     974.5934 
Loop time of 29.7342 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.906 ns/day, 8.260 hours/ns, 33.631 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    | 29.326     | 29.326     | 29.326     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064247   | 0.064247   | 0.064247   |   0.0 |  0.22
Output  | 6.7369e-05 | 6.7369e-05 | 6.7369e-05 |   0.0 |  0.00
Modify  | 0.29751    | 0.29751    | 0.29751    |   0.0 |  1.00
Other   |            | 0.04667    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      715996.0 ave      715996 max      715996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715996
Ave neighs/atom = 178.99900
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 = 312.854287111532, Press = -48.7024296297069
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 = 10 10 10
  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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17483.804   -17483.804   -17644.828   -17644.828    311.51177    311.51177    44100.981    44100.981     974.5934     974.5934 
    8000   -17485.978   -17485.978   -17644.198   -17644.198    306.08697    306.08697    44118.549    44118.549    258.13931    258.13931 
Loop time of 30.211 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.860 ns/day, 8.392 hours/ns, 33.100 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    | 29.791     | 29.791     | 29.791     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065891   | 0.065891   | 0.065891   |   0.0 |  0.22
Output  | 9.6736e-05 | 9.6736e-05 | 9.6736e-05 |   0.0 |  0.00
Modify  | 0.30682    | 0.30682    | 0.30682    |   0.0 |  1.02
Other   |            | 0.04754    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      716234.0 ave      716234 max      716234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 716234
Ave neighs/atom = 179.05850
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 = 313.378046898119, Press = 13.0404393330059
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 = 10 10 10
  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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17485.978   -17485.978   -17644.198   -17644.198    306.08697    306.08697    44118.549    44118.549    258.13931    258.13931 
    9000   -17485.741   -17485.741   -17643.845   -17643.845    305.86344    305.86344    44113.741    44113.741    476.44802    476.44802 
Loop time of 30.5627 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.827 ns/day, 8.490 hours/ns, 32.720 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    | 30.133     | 30.133     | 30.133     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066859   | 0.066859   | 0.066859   |   0.0 |  0.22
Output  | 6.7831e-05 | 6.7831e-05 | 6.7831e-05 |   0.0 |  0.00
Modify  | 0.31432    | 0.31432    | 0.31432    |   0.0 |  1.03
Other   |            | 0.04849    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      715860.0 ave      715860 max      715860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715860
Ave neighs/atom = 178.96500
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 = 313.107066049474, Press = -11.23653486962
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 = 10 10 10
  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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17485.741   -17485.741   -17643.845   -17643.845    305.86344    305.86344    44113.741    44113.741    476.44802    476.44802 
   10000   -17486.264   -17486.264   -17648.859   -17648.859    314.55029    314.55029    44107.075    44107.075    215.11246    215.11246 
Loop time of 30.035 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.877 ns/day, 8.343 hours/ns, 33.294 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.608     | 29.608     | 29.608     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069141   | 0.069141   | 0.069141   |   0.0 |  0.23
Output  | 0.00010279 | 0.00010279 | 0.00010279 |   0.0 |  0.00
Modify  | 0.30746    | 0.30746    | 0.30746    |   0.0 |  1.02
Other   |            | 0.05024    |            |       |  0.17

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      715840.0 ave      715840 max      715840 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715840
Ave neighs/atom = 178.96000
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 = 313.116643304041, Press = 2.20675605563287
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 = 10 10 10
  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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17486.264   -17486.264   -17648.859   -17648.859    314.55029    314.55029    44107.075    44107.075    215.11246    215.11246 
   11000    -17479.44    -17479.44   -17642.661   -17642.661    315.76207    315.76207    44143.545    44143.545   -829.46541   -829.46541 
Loop time of 31.01 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.786 ns/day, 8.614 hours/ns, 32.248 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.567     | 30.567     | 30.567     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068935   | 0.068935   | 0.068935   |   0.0 |  0.22
Output  | 7.8438e-05 | 7.8438e-05 | 7.8438e-05 |   0.0 |  0.00
Modify  | 0.32376    | 0.32376    | 0.32376    |   0.0 |  1.04
Other   |            | 0.04988    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      715678.0 ave      715678 max      715678 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715678
Ave neighs/atom = 178.91950
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 = 313.491005518331, Press = -9.11437889894914
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 = 10 10 10
  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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -17479.44    -17479.44   -17642.661   -17642.661    315.76207    315.76207    44143.545    44143.545   -829.46541   -829.46541 
   12000   -17483.538   -17483.538   -17647.739   -17647.739    317.65649    317.65649    44088.193    44088.193    1247.4436    1247.4436 
Loop time of 29.4397 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.935 ns/day, 8.178 hours/ns, 33.968 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    | 29.04      | 29.04      | 29.04      |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063784   | 0.063784   | 0.063784   |   0.0 |  0.22
Output  | 9.6159e-05 | 9.6159e-05 | 9.6159e-05 |   0.0 |  0.00
Modify  | 0.29043    | 0.29043    | 0.29043    |   0.0 |  0.99
Other   |            | 0.04571    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      715872.0 ave      715872 max      715872 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715872
Ave neighs/atom = 178.96800
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 = 313.566934279872, Press = 1.84351336636679
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 = 10 10 10
  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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17483.538   -17483.538   -17647.739   -17647.739    317.65649    317.65649    44088.193    44088.193    1247.4436    1247.4436 
   13000   -17485.076   -17485.076   -17644.319   -17644.319    308.06676    308.06676    44167.328    44167.328   -2256.6402   -2256.6402 
Loop time of 29.7857 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.901 ns/day, 8.274 hours/ns, 33.573 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    | 29.371     | 29.371     | 29.371     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064793   | 0.064793   | 0.064793   |   0.0 |  0.22
Output  | 0.00010311 | 0.00010311 | 0.00010311 |   0.0 |  0.00
Modify  | 0.3013     | 0.3013     | 0.3013     |   0.0 |  1.01
Other   |            | 0.04807    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      716202.0 ave      716202 max      716202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 716202
Ave neighs/atom = 179.05050
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 = 313.780562211699, Press = -11.5862446903262
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 = 10 10 10
  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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17485.076   -17485.076   -17644.319   -17644.319    308.06676    308.06676    44167.328    44167.328   -2256.6402   -2256.6402 
   14000   -17481.924   -17481.924   -17642.389   -17642.389    310.42969    310.42969    44078.535    44078.535    2449.4102    2449.4102 
Loop time of 30.6281 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.821 ns/day, 8.508 hours/ns, 32.650 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    | 30.193     | 30.193     | 30.193     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067252   | 0.067252   | 0.067252   |   0.0 |  0.22
Output  | 9.451e-05  | 9.451e-05  | 9.451e-05  |   0.0 |  0.00
Modify  | 0.31819    | 0.31819    | 0.31819    |   0.0 |  1.04
Other   |            | 0.04946    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      715148.0 ave      715148 max      715148 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715148
Ave neighs/atom = 178.78700
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 = 313.715760551918, Press = 4.95078305071839
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 = 10 10 10
  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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17481.924   -17481.924   -17642.389   -17642.389    310.42969    310.42969    44078.535    44078.535    2449.4102    2449.4102 
   15000   -17484.407   -17484.407   -17646.154   -17646.154    312.91064    312.91064     44145.36     44145.36   -1244.2337   -1244.2337 
Loop time of 30.2757 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.854 ns/day, 8.410 hours/ns, 33.030 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    | 29.85      | 29.85      | 29.85      |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066858   | 0.066858   | 0.066858   |   0.0 |  0.22
Output  | 9.5859e-05 | 9.5859e-05 | 9.5859e-05 |   0.0 |  0.00
Modify  | 0.31021    | 0.31021    | 0.31021    |   0.0 |  1.02
Other   |            | 0.04817    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      716422.0 ave      716422 max      716422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 716422
Ave neighs/atom = 179.10550
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 = 313.488028358064, Press = -4.21990951586405
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 = 10 10 10
  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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17484.407   -17484.407   -17646.154   -17646.154    312.91064    312.91064     44145.36     44145.36   -1244.2337   -1244.2337 
   16000   -17482.644   -17482.644   -17643.419   -17643.419    311.03144    311.03144     44118.43     44118.43    311.47813    311.47813 
Loop time of 30.6985 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.814 ns/day, 8.527 hours/ns, 32.575 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    | 30.263     | 30.263     | 30.263     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068141   | 0.068141   | 0.068141   |   0.0 |  0.22
Output  | 6.8415e-05 | 6.8415e-05 | 6.8415e-05 |   0.0 |  0.00
Modify  | 0.31824    | 0.31824    | 0.31824    |   0.0 |  1.04
Other   |            | 0.04902    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      715170.0 ave      715170 max      715170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715170
Ave neighs/atom = 178.79250
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 = 313.403715410817, Press = 0.577498421120153
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 = 10 10 10
  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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17482.644   -17482.644   -17643.419   -17643.419    311.03144    311.03144     44118.43     44118.43    311.47813    311.47813 
   17000    -17486.74    -17486.74   -17647.095   -17647.095    310.21679    310.21679    44111.678    44111.678    54.459232    54.459232 
Loop time of 29.9169 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.888 ns/day, 8.310 hours/ns, 33.426 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    | 29.505     | 29.505     | 29.505     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064538   | 0.064538   | 0.064538   |   0.0 |  0.22
Output  | 9.3384e-05 | 9.3384e-05 | 9.3384e-05 |   0.0 |  0.00
Modify  | 0.30094    | 0.30094    | 0.30094    |   0.0 |  1.01
Other   |            | 0.04667    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      715852.0 ave      715852 max      715852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715852
Ave neighs/atom = 178.96300
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 = 313.246080083045, Press = -5.59439629877202
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 = 10 10 10
  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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -17486.74    -17486.74   -17647.095   -17647.095    310.21679    310.21679    44111.678    44111.678    54.459232    54.459232 
   18000   -17482.099   -17482.099   -17645.068   -17645.068    315.27553    315.27553    44133.808    44133.808   -554.03737   -554.03737 
Loop time of 29.7217 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.907 ns/day, 8.256 hours/ns, 33.645 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    | 29.314     | 29.314     | 29.314     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064174   | 0.064174   | 0.064174   |   0.0 |  0.22
Output  | 6.6951e-05 | 6.6951e-05 | 6.6951e-05 |   0.0 |  0.00
Modify  | 0.29739    | 0.29739    | 0.29739    |   0.0 |  1.00
Other   |            | 0.04626    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      715930.0 ave      715930 max      715930 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715930
Ave neighs/atom = 178.98250
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 = 313.147470065389, Press = 4.28464722035139
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 = 10 10 10
  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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17482.099   -17482.099   -17645.068   -17645.068    315.27553    315.27553    44133.808    44133.808   -554.03737   -554.03737 
   19000    -17479.25    -17479.25   -17642.461   -17642.461    315.74323    315.74323    44113.941    44113.941    621.95251    621.95251 
Loop time of 30.7022 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.814 ns/day, 8.528 hours/ns, 32.571 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    | 30.269     | 30.269     | 30.269     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067402   | 0.067402   | 0.067402   |   0.0 |  0.22
Output  | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 |   0.0 |  0.00
Modify  | 0.31627    | 0.31627    | 0.31627    |   0.0 |  1.03
Other   |            | 0.04915    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      715522.0 ave      715522 max      715522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715522
Ave neighs/atom = 178.88050
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 = 313.083439513985, Press = -5.47026943177888
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 = 10 10 10
  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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -17479.25    -17479.25   -17642.461   -17642.461    315.74323    315.74323    44113.941    44113.941    621.95251    621.95251 
   20000   -17485.621   -17485.621   -17646.739   -17646.739    311.69355    311.69355    44128.576    44128.576   -485.86303   -485.86303 
Loop time of 30.7812 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.807 ns/day, 8.550 hours/ns, 32.487 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    | 30.346     | 30.346     | 30.346     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068212   | 0.068212   | 0.068212   |   0.0 |  0.22
Output  | 7.083e-05  | 7.083e-05  | 7.083e-05  |   0.0 |  0.00
Modify  | 0.31775    | 0.31775    | 0.31775    |   0.0 |  1.03
Other   |            | 0.0495     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      716000.0 ave      716000 max      716000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 716000
Ave neighs/atom = 179.00000
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 = 313.162777599908, Press = 0.795189394172383
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 = 10 10 10
  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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17485.621   -17485.621   -17646.739   -17646.739    311.69355    311.69355    44128.576    44128.576   -485.86303   -485.86303 
   21000   -17489.001   -17489.001   -17649.208   -17649.208    309.93149    309.93149    44102.096    44102.096    390.49207    390.49207 
Loop time of 30.6525 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.819 ns/day, 8.515 hours/ns, 32.624 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    | 30.223     | 30.223     | 30.223     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067182   | 0.067182   | 0.067182   |   0.0 |  0.22
Output  | 0.00010325 | 0.00010325 | 0.00010325 |   0.0 |  0.00
Modify  | 0.31334    | 0.31334    | 0.31334    |   0.0 |  1.02
Other   |            | 0.04839    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      715400.0 ave      715400 max      715400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715400
Ave neighs/atom = 178.85000
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 = 313.174954837234, Press = -2.97471454873362
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 = 10 10 10
  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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17489.001   -17489.001   -17649.208   -17649.208    309.93149    309.93149    44102.096    44102.096    390.49207    390.49207 
   22000   -17483.185   -17483.185   -17644.507   -17644.507    312.08785    312.08785    44135.451    44135.451    -732.9467    -732.9467 
Loop time of 29.5479 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.924 ns/day, 8.208 hours/ns, 33.843 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    | 29.148     | 29.148     | 29.148     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063192   | 0.063192   | 0.063192   |   0.0 |  0.21
Output  | 6.7329e-05 | 6.7329e-05 | 6.7329e-05 |   0.0 |  0.00
Modify  | 0.29158    | 0.29158    | 0.29158    |   0.0 |  0.99
Other   |            | 0.04527    |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      715824.0 ave      715824 max      715824 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715824
Ave neighs/atom = 178.95600
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
44119.3152946657

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0