# 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 3.5200000256299973*${_u_distance}
variable latticeconst_converted equal 3.5200000256299973*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52000002563
Lattice spacing in x,y,z = 3.5200000 3.5200000 3.5200000
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 (35.200000 35.200000 35.200000)
  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 (35.200000 35.200000 35.200000)
  create_atoms CPU = 0.004 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_StollerTammBeland_2016_Ni__MO_103383163946_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 43614.2089526979    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2089526979/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2089526979/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2089526979/(1*1*${_u_distance})
variable      V0_metal equal 43614.2089526979/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43614.2089526979*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43614.2089526979 Angstroms^3

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

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

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

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

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

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

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

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_103383163946_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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17669.144   -17669.144       -17800       -17800       253.15       253.15    43614.209    43614.209    3204.6422    3204.6422 
    1000     -17528.7     -17528.7   -17659.475   -17659.475    252.99224    252.99224    43922.718    43922.718   -1680.2262   -1680.2262 
Loop time of 85.4341 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.011 ns/day, 23.732 hours/ns, 11.705 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    | 84.459     | 84.459     | 84.459     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19836    | 0.19836    | 0.19836    |   0.0 |  0.23
Output  | 0.000223   | 0.000223   | 0.000223   |   0.0 |  0.00
Modify  | 0.67339    | 0.67339    | 0.67339    |   0.0 |  0.79
Other   |            | 0.1027     |            |       |  0.12

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:      896000.0 ave      896000 max      896000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 896000
Ave neighs/atom = 224.00000
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000     -17528.7     -17528.7   -17659.475   -17659.475    252.99224    252.99224    43922.718    43922.718   -1680.2262   -1680.2262 
    2000   -17538.216   -17538.216    -17662.65    -17662.65    240.72591    240.72591    43849.359    43849.359    734.76304    734.76304 
Loop time of 88.5453 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.976 ns/day, 24.596 hours/ns, 11.294 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    | 87.585     | 87.585     | 87.585     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19407    | 0.19407    | 0.19407    |   0.0 |  0.22
Output  | 0.00021523 | 0.00021523 | 0.00021523 |   0.0 |  0.00
Modify  | 0.66295    | 0.66295    | 0.66295    |   0.0 |  0.75
Other   |            | 0.1033     |            |       |  0.12

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:      899832.0 ave      899832 max      899832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899832
Ave neighs/atom = 224.95800
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17538.216   -17538.216    -17662.65    -17662.65    240.72591    240.72591    43849.359    43849.359    734.76304    734.76304 
    3000   -17535.387   -17535.387   -17670.432   -17670.432    261.25331    261.25331    43879.924    43879.924   -542.97303   -542.97303 
Loop time of 91.008 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.949 ns/day, 25.280 hours/ns, 10.988 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    | 90.034     | 90.034     | 90.034     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19482    | 0.19482    | 0.19482    |   0.0 |  0.21
Output  | 0.00021224 | 0.00021224 | 0.00021224 |   0.0 |  0.00
Modify  | 0.67626    | 0.67626    | 0.67626    |   0.0 |  0.74
Other   |            | 0.1027     |            |       |  0.11

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:      900372.0 ave      900372 max      900372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900372
Ave neighs/atom = 225.09300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17535.387   -17535.387   -17670.432   -17670.432    261.25331    261.25331    43879.924    43879.924   -542.97303   -542.97303 
    4000   -17534.611   -17534.611   -17663.849   -17663.849    250.01886    250.01886    43879.955    43879.955   -173.91792   -173.91792 
Loop time of 90.7697 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.952 ns/day, 25.214 hours/ns, 11.017 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.786     | 89.786     | 89.786     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19649    | 0.19649    | 0.19649    |   0.0 |  0.22
Output  | 0.00021793 | 0.00021793 | 0.00021793 |   0.0 |  0.00
Modify  | 0.68341    | 0.68341    | 0.68341    |   0.0 |  0.75
Other   |            | 0.1034     |            |       |  0.11

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:      899546.0 ave      899546 max      899546 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899546
Ave neighs/atom = 224.88650
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17534.611   -17534.611   -17663.849   -17663.849    250.01886    250.01886    43879.955    43879.955   -173.91792   -173.91792 
    5000   -17537.972   -17537.972   -17668.497   -17668.497    252.50955    252.50955    43847.746    43847.746    644.62999    644.62999 
Loop time of 90.0091 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.960 ns/day, 25.003 hours/ns, 11.110 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    | 89.034     | 89.034     | 89.034     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19524    | 0.19524    | 0.19524    |   0.0 |  0.22
Output  | 0.00018098 | 0.00018098 | 0.00018098 |   0.0 |  0.00
Modify  | 0.67596    | 0.67596    | 0.67596    |   0.0 |  0.75
Other   |            | 0.1033     |            |       |  0.11

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:      900494.0 ave      900494 max      900494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900494
Ave neighs/atom = 225.12350
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 251.380963777903, Press = 153.424079243722
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17537.972   -17537.972   -17668.497   -17668.497    252.50955    252.50955    43847.746    43847.746    644.62999    644.62999 
    6000   -17533.568   -17533.568   -17663.646   -17663.646    251.64456    251.64456    43909.464    43909.464   -1537.4221   -1537.4221 
Loop time of 89.9904 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.960 ns/day, 24.997 hours/ns, 11.112 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    | 88.994     | 88.994     | 88.994     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19713    | 0.19713    | 0.19713    |   0.0 |  0.22
Output  | 0.00022113 | 0.00022113 | 0.00022113 |   0.0 |  0.00
Modify  | 0.69617    | 0.69617    | 0.69617    |   0.0 |  0.77
Other   |            | 0.1028     |            |       |  0.11

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:      900058.0 ave      900058 max      900058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900058
Ave neighs/atom = 225.01450
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.789561179987, Press = -7.80629207392796
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17533.568   -17533.568   -17663.646   -17663.646    251.64456    251.64456    43909.464    43909.464   -1537.4221   -1537.4221 
    7000   -17538.648   -17538.648   -17666.864   -17666.864    248.04173    248.04173    43815.603    43815.603    1971.9996    1971.9996 
Loop time of 89.2335 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.968 ns/day, 24.787 hours/ns, 11.207 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    | 88.244     | 88.244     | 88.244     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19409    | 0.19409    | 0.19409    |   0.0 |  0.22
Output  | 0.00022199 | 0.00022199 | 0.00022199 |   0.0 |  0.00
Modify  | 0.69267    | 0.69267    | 0.69267    |   0.0 |  0.78
Other   |            | 0.103      |            |       |  0.12

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:      900120.0 ave      900120 max      900120 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900120
Ave neighs/atom = 225.03000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.994355600075, Press = -2.69108019574147
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17538.648   -17538.648   -17666.864   -17666.864    248.04173    248.04173    43815.603    43815.603    1971.9996    1971.9996 
    8000   -17535.253   -17535.253   -17667.387   -17667.387    255.62304    255.62304    43918.281    43918.281   -1958.5587   -1958.5587 
Loop time of 89.7269 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.963 ns/day, 24.924 hours/ns, 11.145 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    | 88.723     | 88.723     | 88.723     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1973     | 0.1973     | 0.1973     |   0.0 |  0.22
Output  | 0.00017337 | 0.00017337 | 0.00017337 |   0.0 |  0.00
Modify  | 0.70413    | 0.70413    | 0.70413    |   0.0 |  0.78
Other   |            | 0.1022     |            |       |  0.11

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:      900576.0 ave      900576 max      900576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900576
Ave neighs/atom = 225.14400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.999580350469, Press = 8.26215369840315
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17535.253   -17535.253   -17667.387   -17667.387    255.62304    255.62304    43918.281    43918.281   -1958.5587   -1958.5587 
    9000   -17536.169   -17536.169   -17666.709   -17666.709    252.53854    252.53854    43858.442    43858.442    392.69553    392.69553 
Loop time of 88.4907 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.976 ns/day, 24.581 hours/ns, 11.301 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.505     | 87.505     | 87.505     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19427    | 0.19427    | 0.19427    |   0.0 |  0.22
Output  | 0.00017741 | 0.00017741 | 0.00017741 |   0.0 |  0.00
Modify  | 0.68967    | 0.68967    | 0.68967    |   0.0 |  0.78
Other   |            | 0.1018     |            |       |  0.11

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:      899892.0 ave      899892 max      899892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899892
Ave neighs/atom = 224.97300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.298594826002, Press = -3.61015073915739
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17536.169   -17536.169   -17666.709   -17666.709    252.53854    252.53854    43858.442    43858.442    392.69553    392.69553 
   10000   -17535.908   -17535.908    -17666.32    -17666.32    252.29043    252.29043    43867.515    43867.515   -7.9423532   -7.9423532 
Loop time of 89.2435 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.968 ns/day, 24.790 hours/ns, 11.205 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    | 88.252     | 88.252     | 88.252     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1961     | 0.1961     | 0.1961     |   0.0 |  0.22
Output  | 0.00017134 | 0.00017134 | 0.00017134 |   0.0 |  0.00
Modify  | 0.69264    | 0.69264    | 0.69264    |   0.0 |  0.78
Other   |            | 0.1031     |            |       |  0.12

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:      900204.0 ave      900204 max      900204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900204
Ave neighs/atom = 225.05100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.358009053133, Press = 2.10567537153326
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17535.908   -17535.908    -17666.32    -17666.32    252.29043    252.29043    43867.515    43867.515   -7.9423532   -7.9423532 
   11000   -17539.746   -17539.746   -17667.727   -17667.727    247.58768    247.58768    43863.235    43863.235    120.48758    120.48758 
Loop time of 87.2558 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.990 ns/day, 24.238 hours/ns, 11.461 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    | 86.278     | 86.278     | 86.278     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19314    | 0.19314    | 0.19314    |   0.0 |  0.22
Output  | 0.00017527 | 0.00017527 | 0.00017527 |   0.0 |  0.00
Modify  | 0.68188    | 0.68188    | 0.68188    |   0.0 |  0.78
Other   |            | 0.1023     |            |       |  0.12

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:      900134.0 ave      900134 max      900134 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900134
Ave neighs/atom = 225.03350
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.033844788767, Press = -0.781533188112533
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17539.746   -17539.746   -17667.727   -17667.727    247.58768    247.58768    43863.235    43863.235    120.48758    120.48758 
   12000   -17534.746   -17534.746   -17665.538   -17665.538    253.02653    253.02653    43875.234    43875.234   -182.16675   -182.16675 
Loop time of 88.1468 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.980 ns/day, 24.485 hours/ns, 11.345 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    | 87.163     | 87.163     | 87.163     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1925     | 0.1925     | 0.1925     |   0.0 |  0.22
Output  | 0.00017263 | 0.00017263 | 0.00017263 |   0.0 |  0.00
Modify  | 0.68886    | 0.68886    | 0.68886    |   0.0 |  0.78
Other   |            | 0.1024     |            |       |  0.12

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:      900080.0 ave      900080 max      900080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900080
Ave neighs/atom = 225.02000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.906052562727, Press = 1.78716928671966
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17534.746   -17534.746   -17665.538   -17665.538    253.02653    253.02653    43875.234    43875.234   -182.16675   -182.16675 
   13000   -17533.066   -17533.066   -17667.538   -17667.538    260.14466    260.14466    43875.657    43875.657    -85.47894    -85.47894 
Loop time of 89.6321 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.964 ns/day, 24.898 hours/ns, 11.157 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    | 88.638     | 88.638     | 88.638     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19606    | 0.19606    | 0.19606    |   0.0 |  0.22
Output  | 0.00021611 | 0.00021611 | 0.00021611 |   0.0 |  0.00
Modify  | 0.69547    | 0.69547    | 0.69547    |   0.0 |  0.78
Other   |            | 0.1027     |            |       |  0.11

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:      899956.0 ave      899956 max      899956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899956
Ave neighs/atom = 224.98900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.803848542282, Press = -2.01600667730783
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17533.066   -17533.066   -17667.538   -17667.538    260.14466    260.14466    43875.657    43875.657    -85.47894    -85.47894 
   14000   -17531.278   -17531.278   -17661.764   -17661.764    252.43419    252.43419    43853.803    43853.803    978.52907    978.52907 
Loop time of 87.1022 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.992 ns/day, 24.195 hours/ns, 11.481 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    | 86.127     | 86.127     | 86.127     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19244    | 0.19244    | 0.19244    |   0.0 |  0.22
Output  | 0.00017528 | 0.00017528 | 0.00017528 |   0.0 |  0.00
Modify  | 0.68006    | 0.68006    | 0.68006    |   0.0 |  0.78
Other   |            | 0.1021     |            |       |  0.12

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:      899800.0 ave      899800 max      899800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899800
Ave neighs/atom = 224.95000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.932862423429, Press = 1.78905984273054
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17531.278   -17531.278   -17661.764   -17661.764    252.43419    252.43419    43853.803    43853.803    978.52907    978.52907 
   15000   -17536.313   -17536.313     -17666.8     -17666.8    252.43666    252.43666    43906.835    43906.835   -1433.1904   -1433.1904 
Loop time of 88.84 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.973 ns/day, 24.678 hours/ns, 11.256 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    | 87.857     | 87.857     | 87.857     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19361    | 0.19361    | 0.19361    |   0.0 |  0.22
Output  | 0.00043931 | 0.00043931 | 0.00043931 |   0.0 |  0.00
Modify  | 0.68665    | 0.68665    | 0.68665    |   0.0 |  0.77
Other   |            | 0.1022     |            |       |  0.11

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:      900236.0 ave      900236 max      900236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900236
Ave neighs/atom = 225.05900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.049206476685, Press = -2.14502866004723
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17536.313   -17536.313     -17666.8     -17666.8    252.43666    252.43666    43906.835    43906.835   -1433.1904   -1433.1904 
   16000   -17534.493   -17534.493   -17666.736   -17666.736      255.833      255.833    43816.551    43816.551    2217.1184    2217.1184 
Loop time of 88.4406 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.977 ns/day, 24.567 hours/ns, 11.307 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    | 87.455     | 87.455     | 87.455     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19428    | 0.19428    | 0.19428    |   0.0 |  0.22
Output  | 0.00017292 | 0.00017292 | 0.00017292 |   0.0 |  0.00
Modify  | 0.68876    | 0.68876    | 0.68876    |   0.0 |  0.78
Other   |            | 0.102      |            |       |  0.12

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:      899462.0 ave      899462 max      899462 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899462
Ave neighs/atom = 224.86550
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.037219357396, Press = 1.53157444255471
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17534.493   -17534.493   -17666.736   -17666.736      255.833      255.833    43816.551    43816.551    2217.1184    2217.1184 
   17000   -17535.132   -17535.132   -17667.945   -17667.945    256.93554    256.93554    43930.173    43930.173   -2368.6149   -2368.6149 
Loop time of 89.0616 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.970 ns/day, 24.739 hours/ns, 11.228 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    | 88.07      | 88.07      | 88.07      |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1953     | 0.1953     | 0.1953     |   0.0 |  0.22
Output  | 0.000181   | 0.000181   | 0.000181   |   0.0 |  0.00
Modify  | 0.69343    | 0.69343    | 0.69343    |   0.0 |  0.78
Other   |            | 0.1027     |            |       |  0.12

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:      900226.0 ave      900226 max      900226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900226
Ave neighs/atom = 225.05650
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
43869.7082891713

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0