# 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 3.5192944586277033*${_u_distance}
variable latticeconst_converted equal 3.5192944586277033*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.5192944586277
Lattice spacing in x,y,z = 3.5192945 3.5192945 3.5192945
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 (35.192945 35.192945 35.192945)
  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 (35.192945 35.192945 35.192945)
  create_atoms CPU = 0.003 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_BonnyTerentyevPasianot_2011_FeNiCr__MO_677715648236_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 43587.9874368387    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43587.9874368387/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43587.9874368387/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43587.9874368387/(1*1*${_u_distance})
variable      V0_metal equal 43587.9874368387/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43587.9874368387*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43587.9874368387 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_677715648236_000#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 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    -17626.76    -17626.76   -17798.969   -17798.969       333.15       333.15    43587.987    43587.987    4219.9805    4219.9805 
    1000   -17438.199   -17438.199   -17611.345   -17611.345    334.96393    334.96393    43574.677    43574.677    1919.6248    1919.6248 
Loop time of 63.9164 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.352 ns/day, 17.755 hours/ns, 15.645 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.918     | 62.918     | 62.918     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20262    | 0.20262    | 0.20262    |   0.0 |  0.32
Output  | 0.00022045 | 0.00022045 | 0.00022045 |   0.0 |  0.00
Modify  | 0.69109    | 0.69109    | 0.69109    |   0.0 |  1.08
Other   |            | 0.1042     |            |       |  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:      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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 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   -17438.199   -17438.199   -17611.345   -17611.345    334.96393    334.96393    43574.677    43574.677    1919.6248    1919.6248 
    2000   -17452.008   -17452.008   -17615.276   -17615.276    315.85322    315.85322    43629.805    43629.805   -619.91606   -619.91606 
Loop time of 65.1143 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.327 ns/day, 18.087 hours/ns, 15.358 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.119     | 64.119     | 64.119     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20257    | 0.20257    | 0.20257    |   0.0 |  0.31
Output  | 0.00025549 | 0.00025549 | 0.00025549 |   0.0 |  0.00
Modify  | 0.68904    | 0.68904    | 0.68904    |   0.0 |  1.06
Other   |            | 0.1037     |            |       |  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:      694514.0 ave      694514 max      694514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 694514
Ave neighs/atom = 173.62850
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 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   -17452.008   -17452.008   -17615.276   -17615.276    315.85322    315.85322    43629.805    43629.805   -619.91606   -619.91606 
    3000    -17448.77    -17448.77   -17623.981   -17623.981    338.95929    338.95929    43625.875    43625.875   -330.16902   -330.16902 
Loop time of 64.965 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.330 ns/day, 18.046 hours/ns, 15.393 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    | 63.976     | 63.976     | 63.976     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20042    | 0.20042    | 0.20042    |   0.0 |  0.31
Output  | 0.00020851 | 0.00020851 | 0.00020851 |   0.0 |  0.00
Modify  | 0.68505    | 0.68505    | 0.68505    |   0.0 |  1.05
Other   |            | 0.1032     |            |       |  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:      693558.0 ave      693558 max      693558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 693558
Ave neighs/atom = 173.38950
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 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    -17448.77    -17448.77   -17623.981   -17623.981    338.95929    338.95929    43625.875    43625.875   -330.16902   -330.16902 
    4000   -17447.881   -17447.881   -17622.603   -17622.603    338.01179    338.01179    43603.263    43603.263     495.0998     495.0998 
Loop time of 63.8881 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.352 ns/day, 17.747 hours/ns, 15.652 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    | 62.922     | 62.922     | 62.922     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19649    | 0.19649    | 0.19649    |   0.0 |  0.31
Output  | 0.00021118 | 0.00021118 | 0.00021118 |   0.0 |  0.00
Modify  | 0.66749    | 0.66749    | 0.66749    |   0.0 |  1.04
Other   |            | 0.1023     |            |       |  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:      694322.0 ave      694322 max      694322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 694322
Ave neighs/atom = 173.58050
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 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   -17447.881   -17447.881   -17622.603   -17622.603    338.01179    338.01179    43603.263    43603.263     495.0998     495.0998 
    5000   -17450.449   -17450.449   -17622.467   -17622.467    332.77949    332.77949    43636.501    43636.501   -669.44942   -669.44942 
Loop time of 64.8634 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.332 ns/day, 18.018 hours/ns, 15.417 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    | 63.873     | 63.873     | 63.873     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20016    | 0.20016    | 0.20016    |   0.0 |  0.31
Output  | 0.00022563 | 0.00022563 | 0.00022563 |   0.0 |  0.00
Modify  | 0.68655    | 0.68655    | 0.68655    |   0.0 |  1.06
Other   |            | 0.1035     |            |       |  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:      693614.0 ave      693614 max      693614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 693614
Ave neighs/atom = 173.40350
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 = 335.003047392048, Press = 975.816874039151
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 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   -17450.449   -17450.449   -17622.467   -17622.467    332.77949    332.77949    43636.501    43636.501   -669.44942   -669.44942 
    6000   -17445.434   -17445.434   -17624.701   -17624.701      346.804      346.804    43601.028    43601.028    797.24811    797.24811 
Loop time of 65.0693 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.328 ns/day, 18.075 hours/ns, 15.368 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    | 64.05      | 64.05      | 64.05      |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20093    | 0.20093    | 0.20093    |   0.0 |  0.31
Output  | 0.00017397 | 0.00017397 | 0.00017397 |   0.0 |  0.00
Modify  | 0.71397    | 0.71397    | 0.71397    |   0.0 |  1.10
Other   |            | 0.1045     |            |       |  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:      694060.0 ave      694060 max      694060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 694060
Ave neighs/atom = 173.51500
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 = 332.706479683419, Press = -6.69603379293707
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 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   -17445.434   -17445.434   -17624.701   -17624.701      346.804      346.804    43601.028    43601.028    797.24811    797.24811 
    7000   -17450.909   -17450.909   -17628.823   -17628.823    344.18688    344.18688    43610.703    43610.703     512.0526     512.0526 
Loop time of 65.0102 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.329 ns/day, 18.058 hours/ns, 15.382 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    | 63.993     | 63.993     | 63.993     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20114    | 0.20114    | 0.20114    |   0.0 |  0.31
Output  | 0.00017805 | 0.00017805 | 0.00017805 |   0.0 |  0.00
Modify  | 0.71271    | 0.71271    | 0.71271    |   0.0 |  1.10
Other   |            | 0.1029     |            |       |  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:      694582.0 ave      694582 max      694582 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 694582
Ave neighs/atom = 173.64550
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 = 332.881878352488, Press = 53.4884307049874
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 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   -17450.909   -17450.909   -17628.823   -17628.823    344.18688    344.18688    43610.703    43610.703     512.0526     512.0526 
    8000    -17448.47    -17448.47   -17619.965   -17619.965    331.76834    331.76834    43643.417    43643.417   -999.73837   -999.73837 
Loop time of 65.144 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.326 ns/day, 18.096 hours/ns, 15.351 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    | 64.124     | 64.124     | 64.124     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20267    | 0.20267    | 0.20267    |   0.0 |  0.31
Output  | 0.00019991 | 0.00019991 | 0.00019991 |   0.0 |  0.00
Modify  | 0.71359    | 0.71359    | 0.71359    |   0.0 |  1.10
Other   |            | 0.104      |            |       |  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:      695608.0 ave      695608 max      695608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695608
Ave neighs/atom = 173.90200
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 = 332.715596951537, Press = -0.355256140137554
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 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    -17448.47    -17448.47   -17619.965   -17619.965    331.76834    331.76834    43643.417    43643.417   -999.73837   -999.73837 
    9000   -17451.162   -17451.162    -17622.83    -17622.83    332.10486    332.10486    43593.099    43593.099    838.07217    838.07217 
Loop time of 64.5313 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.339 ns/day, 17.925 hours/ns, 15.496 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    | 63.535     | 63.535     | 63.535     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19919    | 0.19919    | 0.19919    |   0.0 |  0.31
Output  | 0.00021403 | 0.00021403 | 0.00021403 |   0.0 |  0.00
Modify  | 0.69474    | 0.69474    | 0.69474    |   0.0 |  1.08
Other   |            | 0.1026     |            |       |  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:      693780.0 ave      693780 max      693780 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 693780
Ave neighs/atom = 173.44500
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 = 332.918750940471, Press = 17.3333562664376
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 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   -17451.162   -17451.162    -17622.83    -17622.83    332.10486    332.10486    43593.099    43593.099    838.07217    838.07217 
   10000   -17445.725   -17445.725   -17622.482   -17622.482    341.94718    341.94718    43646.493    43646.493   -826.34226   -826.34226 
Loop time of 64.8764 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.332 ns/day, 18.021 hours/ns, 15.414 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    | 63.874     | 63.874     | 63.874     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19767    | 0.19767    | 0.19767    |   0.0 |  0.30
Output  | 0.00017691 | 0.00017691 | 0.00017691 |   0.0 |  0.00
Modify  | 0.70215    | 0.70215    | 0.70215    |   0.0 |  1.08
Other   |            | 0.1029     |            |       |  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:      695024.0 ave      695024 max      695024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695024
Ave neighs/atom = 173.75600
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 = 333.120245274274, Press = 6.65004455460078
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 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   -17445.725   -17445.725   -17622.482   -17622.482    341.94718    341.94718    43646.493    43646.493   -826.34226   -826.34226 
   11000   -17452.458   -17452.458   -17626.381   -17626.381    336.46609    336.46609    43559.488    43559.488    2384.4183    2384.4183 
Loop time of 65.255 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.324 ns/day, 18.126 hours/ns, 15.325 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    | 64.235     | 64.235     | 64.235     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20196    | 0.20196    | 0.20196    |   0.0 |  0.31
Output  | 0.00027598 | 0.00027598 | 0.00027598 |   0.0 |  0.00
Modify  | 0.71414    | 0.71414    | 0.71414    |   0.0 |  1.09
Other   |            | 0.1039     |            |       |  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:      694130.0 ave      694130 max      694130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 694130
Ave neighs/atom = 173.53250
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 = 333.186271690229, Press = 5.67677969312739
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 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   -17452.458   -17452.458   -17626.381   -17626.381    336.46609    336.46609    43559.488    43559.488    2384.4183    2384.4183 
   12000   -17446.306   -17446.306   -17617.201   -17617.201    330.60751    330.60751    43697.047    43697.047   -3010.0439   -3010.0439 
Loop time of 65.323 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.323 ns/day, 18.145 hours/ns, 15.309 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    | 64.31      | 64.31      | 64.31      |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20206    | 0.20206    | 0.20206    |   0.0 |  0.31
Output  | 0.00022298 | 0.00022298 | 0.00022298 |   0.0 |  0.00
Modify  | 0.70829    | 0.70829    | 0.70829    |   0.0 |  1.08
Other   |            | 0.1028     |            |       |  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:      695578.0 ave      695578 max      695578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695578
Ave neighs/atom = 173.89450
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 = 333.207364134297, Press = 14.2732984990828
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 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   -17446.306   -17446.306   -17617.201   -17617.201    330.60751    330.60751    43697.047    43697.047   -3010.0439   -3010.0439 
   13000   -17450.905   -17450.905   -17620.465   -17620.465    328.02502    328.02502    43583.611    43583.611    1143.4701    1143.4701 
Loop time of 65.8717 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.312 ns/day, 18.298 hours/ns, 15.181 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    | 64.851     | 64.851     | 64.851     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20173    | 0.20173    | 0.20173    |   0.0 |  0.31
Output  | 0.00018168 | 0.00018168 | 0.00018168 |   0.0 |  0.00
Modify  | 0.71548    | 0.71548    | 0.71548    |   0.0 |  1.09
Other   |            | 0.1038     |            |       |  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:      693314.0 ave      693314 max      693314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 693314
Ave neighs/atom = 173.32850
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 = 332.944641768628, Press = 2.85079069230116
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 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   -17450.905   -17450.905   -17620.465   -17620.465    328.02502    328.02502    43583.611    43583.611    1143.4701    1143.4701 
   14000   -17448.289   -17448.289   -17619.912   -17619.912    332.01699    332.01699    43637.234    43637.234   -702.72238   -702.72238 
Loop time of 65.3066 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.323 ns/day, 18.141 hours/ns, 15.312 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    | 64.282     | 64.282     | 64.282     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20257    | 0.20257    | 0.20257    |   0.0 |  0.31
Output  | 0.00017505 | 0.00017505 | 0.00017505 |   0.0 |  0.00
Modify  | 0.7174     | 0.7174     | 0.7174     |   0.0 |  1.10
Other   |            | 0.1047     |            |       |  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:      694628.0 ave      694628 max      694628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 694628
Ave neighs/atom = 173.65700
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 = 332.818878512754, Press = 8.43527399487977
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 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   -17448.289   -17448.289   -17619.912   -17619.912    332.01699    332.01699    43637.234    43637.234   -702.72238   -702.72238 
   15000   -17449.664   -17449.664   -17623.249   -17623.249    335.81281    335.81281    43603.232    43603.232    626.21405    626.21405 
Loop time of 66.0844 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.307 ns/day, 18.357 hours/ns, 15.132 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    | 65.062     | 65.062     | 65.062     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20139    | 0.20139    | 0.20139    |   0.0 |  0.30
Output  | 0.00040464 | 0.00040464 | 0.00040464 |   0.0 |  0.00
Modify  | 0.71786    | 0.71786    | 0.71786    |   0.0 |  1.09
Other   |            | 0.1029     |            |       |  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:      693954.0 ave      693954 max      693954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 693954
Ave neighs/atom = 173.48850
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 = 332.88449855942, Press = 2.0723417331219
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 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   -17449.664   -17449.664   -17623.249   -17623.249    335.81281    335.81281    43603.232    43603.232    626.21405    626.21405 
   16000    -17445.46    -17445.46   -17619.694   -17619.694    337.06683    337.06683    43621.088    43621.088   -54.214285   -54.214285 
Loop time of 66.154 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.306 ns/day, 18.376 hours/ns, 15.116 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    | 65.115     | 65.115     | 65.115     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20481    | 0.20481    | 0.20481    |   0.0 |  0.31
Output  | 0.0001751  | 0.0001751  | 0.0001751  |   0.0 |  0.00
Modify  | 0.72908    | 0.72908    | 0.72908    |   0.0 |  1.10
Other   |            | 0.1046     |            |       |  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:      694566.0 ave      694566 max      694566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 694566
Ave neighs/atom = 173.64150
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 = 332.940060689617, Press = 8.18666031859665
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 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    -17445.46    -17445.46   -17619.694   -17619.694    337.06683    337.06683    43621.088    43621.088   -54.214285   -54.214285 
   17000   -17449.011   -17449.011    -17619.82    -17619.82    330.44063    330.44063    43637.702    43637.702   -647.82518   -647.82518 
Loop time of 65.8879 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.311 ns/day, 18.302 hours/ns, 15.177 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    | 64.86      | 64.86      | 64.86      |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2029     | 0.2029     | 0.2029     |   0.0 |  0.31
Output  | 0.00018301 | 0.00018301 | 0.00018301 |   0.0 |  0.00
Modify  | 0.7207     | 0.7207     | 0.7207     |   0.0 |  1.09
Other   |            | 0.1041     |            |       |  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:      694262.0 ave      694262 max      694262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 694262
Ave neighs/atom = 173.56550
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 = 332.946659601133, Press = -3.39813505385203
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 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   -17449.011   -17449.011    -17619.82    -17619.82    330.44063    330.44063    43637.702    43637.702   -647.82518   -647.82518 
   18000   -17448.619   -17448.619   -17624.522   -17624.522    340.29533    340.29533    43583.488    43583.488    1387.5717    1387.5717 
Loop time of 64.8949 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.331 ns/day, 18.026 hours/ns, 15.410 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    | 63.879     | 63.879     | 63.879     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1995     | 0.1995     | 0.1995     |   0.0 |  0.31
Output  | 0.00017767 | 0.00017767 | 0.00017767 |   0.0 |  0.00
Modify  | 0.71247    | 0.71247    | 0.71247    |   0.0 |  1.10
Other   |            | 0.1039     |            |       |  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:      694236.0 ave      694236 max      694236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 694236
Ave neighs/atom = 173.55900
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 = 333.012064572003, Press = 10.0670938850743
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 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   -17448.619   -17448.619   -17624.522   -17624.522    340.29533    340.29533    43583.488    43583.488    1387.5717    1387.5717 
   19000   -17448.723   -17448.723   -17617.673   -17617.673    326.84491    326.84491    43656.067    43656.067   -1508.3049   -1508.3049 
Loop time of 66.3009 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.303 ns/day, 18.417 hours/ns, 15.083 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    | 65.271     | 65.271     | 65.271     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20383    | 0.20383    | 0.20383    |   0.0 |  0.31
Output  | 0.00023318 | 0.00023318 | 0.00023318 |   0.0 |  0.00
Modify  | 0.72275    | 0.72275    | 0.72275    |   0.0 |  1.09
Other   |            | 0.1027     |            |       |  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:      695074.0 ave      695074 max      695074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695074
Ave neighs/atom = 173.76850
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
43618.2679075626

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0