# 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 3.519999980926514*${_u_distance}
variable latticeconst_converted equal 3.519999980926514*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.51999998092651
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 = 0.003 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_FischerSchmitzEich_2019_CuNi__MO_266134052596_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 43614.2072910155    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2072910155/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2072910155/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2072910155/(1*1*${_u_distance})
variable      V0_metal equal 43614.2072910155/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43614.2072910155*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43614.2072910155 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_266134052596_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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17627.791   -17627.791       -17800       -17800       333.15       333.15    43614.207    43614.207    4217.5015    4217.5015 
    1000   -17441.154   -17441.154   -17616.237   -17616.237     338.7113     338.7113    44027.472    44027.472   -2220.4858   -2220.4858 
Loop time of 120.877 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.715 ns/day, 33.577 hours/ns, 8.273 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.86     | 119.86     | 119.86     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20295    | 0.20295    | 0.20295    |   0.0 |  0.17
Output  | 0.00028589 | 0.00028589 | 0.00028589 |   0.0 |  0.00
Modify  | 0.71042    | 0.71042    | 0.71042    |   0.0 |  0.59
Other   |            | 0.1052     |            |       |  0.09

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:      992000.0 ave      992000 max      992000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 992000
Ave neighs/atom = 248.00000
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17441.154   -17441.154   -17616.237   -17616.237     338.7113     338.7113    44027.472    44027.472   -2220.4858   -2220.4858 
    2000   -17455.059   -17455.059   -17617.469   -17617.469    314.19168    314.19168    43938.504    43938.504     620.6065     620.6065 
Loop time of 126.26 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.684 ns/day, 35.072 hours/ns, 7.920 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    | 125.18     | 125.18     | 125.18     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21544    | 0.21544    | 0.21544    |   0.0 |  0.17
Output  | 0.00021535 | 0.00021535 | 0.00021535 |   0.0 |  0.00
Modify  | 0.75326    | 0.75326    | 0.75326    |   0.0 |  0.60
Other   |            | 0.1106     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8412.00 ave        8412 max        8412 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:      971370.0 ave      971370 max      971370 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 971370
Ave neighs/atom = 242.84250
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17455.059   -17455.059   -17617.469   -17617.469    314.19168    314.19168    43938.504    43938.504     620.6065     620.6065 
    3000   -17449.338   -17449.338   -17622.812   -17622.812    335.59694    335.59694    43945.208    43945.208    578.14782    578.14782 
Loop time of 131.015 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.659 ns/day, 36.393 hours/ns, 7.633 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.9      | 129.9      | 129.9      |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22083    | 0.22083    | 0.22083    |   0.0 |  0.17
Output  | 0.00031009 | 0.00031009 | 0.00031009 |   0.0 |  0.00
Modify  | 0.78123    | 0.78123    | 0.78123    |   0.0 |  0.60
Other   |            | 0.1123     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8374.00 ave        8374 max        8374 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:      973334.0 ave      973334 max      973334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 973334
Ave neighs/atom = 243.33350
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17449.338   -17449.338   -17622.812   -17622.812    335.59694    335.59694    43945.208    43945.208    578.14782    578.14782 
    4000    -17449.87    -17449.87   -17627.268   -17627.268    343.18843    343.18843    43977.682    43977.682   -939.00399   -939.00399 
Loop time of 130.024 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.664 ns/day, 36.118 hours/ns, 7.691 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129        | 129        | 129        |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20988    | 0.20988    | 0.20988    |   0.0 |  0.16
Output  | 0.00022054 | 0.00022054 | 0.00022054 |   0.0 |  0.00
Modify  | 0.70758    | 0.70758    | 0.70758    |   0.0 |  0.54
Other   |            | 0.1028     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8412.00 ave        8412 max        8412 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:      973824.0 ave      973824 max      973824 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 973824
Ave neighs/atom = 243.45600
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -17449.87    -17449.87   -17627.268   -17627.268    343.18843    343.18843    43977.682    43977.682   -939.00399   -939.00399 
    5000   -17453.385   -17453.385   -17623.936   -17623.936    329.94252    329.94252    43925.021    43925.021    1108.3695    1108.3695 
Loop time of 130.06 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.664 ns/day, 36.128 hours/ns, 7.689 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.11     | 129.11     | 129.11     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19938    | 0.19938    | 0.19938    |   0.0 |  0.15
Output  | 0.00018252 | 0.00018252 | 0.00018252 |   0.0 |  0.00
Modify  | 0.65038    | 0.65038    | 0.65038    |   0.0 |  0.50
Other   |            | 0.09726    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8370.00 ave        8370 max        8370 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:      972666.0 ave      972666 max      972666 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 972666
Ave neighs/atom = 243.16650
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 = 333.012220218448, Press = 259.000716831522
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.007 | 7.007 | 7.007 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17453.385   -17453.385   -17623.936   -17623.936    329.94252    329.94252    43925.021    43925.021    1108.3695    1108.3695 
    6000   -17448.515   -17448.515   -17625.477   -17625.477     342.3464     342.3464    43985.028    43985.028   -1072.1253   -1072.1253 
Loop time of 144.673 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.597 ns/day, 40.187 hours/ns, 6.912 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    | 143.52     | 143.52     | 143.52     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22518    | 0.22518    | 0.22518    |   0.0 |  0.16
Output  | 0.0001786  | 0.0001786  | 0.0001786  |   0.0 |  0.00
Modify  | 0.82176    | 0.82176    | 0.82176    |   0.0 |  0.57
Other   |            | 0.1068     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8447.00 ave        8447 max        8447 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:      974198.0 ave      974198 max      974198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 974198
Ave neighs/atom = 243.54950
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 = 332.679933229077, Press = -54.8098753091674
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.007 | 7.007 | 7.007 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17448.515   -17448.515   -17625.477   -17625.477     342.3464     342.3464    43985.028    43985.028   -1072.1253   -1072.1253 
    7000   -17455.245   -17455.245   -17622.721   -17622.721    323.99258    323.99258    43957.915    43957.915   -182.80997   -182.80997 
Loop time of 131.941 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.655 ns/day, 36.650 hours/ns, 7.579 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 130.95     | 130.95     | 130.95     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20447    | 0.20447    | 0.20447    |   0.0 |  0.15
Output  | 0.00018312 | 0.00018312 | 0.00018312 |   0.0 |  0.00
Modify  | 0.68849    | 0.68849    | 0.68849    |   0.0 |  0.52
Other   |            | 0.0984     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8421.00 ave        8421 max        8421 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:      972836.0 ave      972836 max      972836 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 972836
Ave neighs/atom = 243.20900
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 = 333.114209307983, Press = 39.9536008319493
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.007 | 7.007 | 7.007 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17455.245   -17455.245   -17622.721   -17622.721    323.99258    323.99258    43957.915    43957.915   -182.80997   -182.80997 
    8000   -17450.396   -17450.396   -17625.188   -17625.188    338.14627    338.14627    43921.902    43921.902    1276.7565    1276.7565 
Loop time of 112.623 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.767 ns/day, 31.284 hours/ns, 8.879 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 111.66     | 111.66     | 111.66     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19408    | 0.19408    | 0.19408    |   0.0 |  0.17
Output  | 0.00017944 | 0.00017944 | 0.00017944 |   0.0 |  0.00
Modify  | 0.66312    | 0.66312    | 0.66312    |   0.0 |  0.59
Other   |            | 0.1006     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8427.00 ave        8427 max        8427 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:      973000.0 ave      973000 max      973000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 973000
Ave neighs/atom = 243.25000
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 = 332.978784092871, Press = -13.5518203792616
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17450.396   -17450.396   -17625.188   -17625.188    338.14627    338.14627    43921.902    43921.902    1276.7565    1276.7565 
    9000   -17457.461   -17457.461   -17626.866   -17626.866    327.72639    327.72639     43981.84     43981.84   -1345.1144   -1345.1144 
Loop time of 109.156 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.792 ns/day, 30.321 hours/ns, 9.161 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.2      | 108.2      | 108.2      |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19135    | 0.19135    | 0.19135    |   0.0 |  0.18
Output  | 0.00017668 | 0.00017668 | 0.00017668 |   0.0 |  0.00
Modify  | 0.66072    | 0.66072    | 0.66072    |   0.0 |  0.61
Other   |            | 0.1007     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8395.00 ave        8395 max        8395 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:      973818.0 ave      973818 max      973818 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 973818
Ave neighs/atom = 243.45450
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 = 332.65106305176, Press = 2.59144631968036
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.007 | 7.007 | 7.007 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17457.461   -17457.461   -17626.866   -17626.866    327.72639    327.72639     43981.84     43981.84   -1345.1144   -1345.1144 
   10000   -17450.124   -17450.124   -17621.224   -17621.224    331.00428    331.00428     43932.54     43932.54    1060.0033    1060.0033 
Loop time of 111.642 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.774 ns/day, 31.012 hours/ns, 8.957 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110.69     | 110.69     | 110.69     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19274    | 0.19274    | 0.19274    |   0.0 |  0.17
Output  | 0.00018052 | 0.00018052 | 0.00018052 |   0.0 |  0.00
Modify  | 0.66159    | 0.66159    | 0.66159    |   0.0 |  0.59
Other   |            | 0.1007     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8429.00 ave        8429 max        8429 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:      972744.0 ave      972744 max      972744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 972744
Ave neighs/atom = 243.18600
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 = 332.565122760658, Press = 7.11544973690372
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17450.124   -17450.124   -17621.224   -17621.224    331.00428    331.00428     43932.54     43932.54    1060.0033    1060.0033 
   11000   -17448.504   -17448.504       -17624       -17624    339.50881    339.50881    43962.426    43962.426   -209.88996   -209.88996 
Loop time of 131.46 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.657 ns/day, 36.517 hours/ns, 7.607 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 130.49     | 130.49     | 130.49     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19982    | 0.19982    | 0.19982    |   0.0 |  0.15
Output  | 0.00018054 | 0.00018054 | 0.00018054 |   0.0 |  0.00
Modify  | 0.67104    | 0.67104    | 0.67104    |   0.0 |  0.51
Other   |            | 0.09505    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8388.00 ave        8388 max        8388 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:      973442.0 ave      973442 max      973442 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 973442
Ave neighs/atom = 243.36050
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 = 332.83299615604, Press = -4.05272460817838
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17448.504   -17448.504       -17624       -17624    339.50881    339.50881    43962.426    43962.426   -209.88996   -209.88996 
   12000   -17446.236   -17446.236   -17621.516   -17621.516     339.0916     339.0916    43973.795    43973.795   -507.85755   -507.85755 
Loop time of 119.197 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.725 ns/day, 33.110 hours/ns, 8.389 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 118.24     | 118.24     | 118.24     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19348    | 0.19348    | 0.19348    |   0.0 |  0.16
Output  | 0.00017631 | 0.00017631 | 0.00017631 |   0.0 |  0.00
Modify  | 0.66458    | 0.66458    | 0.66458    |   0.0 |  0.56
Other   |            | 0.09977    |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8363.00 ave        8363 max        8363 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:      973168.0 ave      973168 max      973168 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 973168
Ave neighs/atom = 243.29200
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 = 332.89812607997, Press = 5.12080907188741
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.007 | 7.007 | 7.007 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17446.236   -17446.236   -17621.516   -17621.516     339.0916     339.0916    43973.795    43973.795   -507.85755   -507.85755 
   13000    -17451.85    -17451.85    -17624.79    -17624.79    334.56431    334.56431    43913.166    43913.166    1562.7545    1562.7545 
Loop time of 109.044 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.792 ns/day, 30.290 hours/ns, 9.171 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.09     | 108.09     | 108.09     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1916     | 0.1916     | 0.1916     |   0.0 |  0.18
Output  | 0.00017854 | 0.00017854 | 0.00017854 |   0.0 |  0.00
Modify  | 0.66235    | 0.66235    | 0.66235    |   0.0 |  0.61
Other   |            | 0.103      |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8426.00 ave        8426 max        8426 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:      972830.0 ave      972830 max      972830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 972830
Ave neighs/atom = 243.20750
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 = 333.217670803528, Press = -0.990692336250758
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.007 | 7.007 | 7.007 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -17451.85    -17451.85    -17624.79    -17624.79    334.56431    334.56431    43913.166    43913.166    1562.7545    1562.7545 
   14000   -17450.367   -17450.367   -17620.216   -17620.216    328.58402    328.58402    44030.972    44030.972    -2847.143    -2847.143 
Loop time of 108.899 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.793 ns/day, 30.250 hours/ns, 9.183 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.94     | 107.94     | 107.94     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19266    | 0.19266    | 0.19266    |   0.0 |  0.18
Output  | 0.00017738 | 0.00017738 | 0.00017738 |   0.0 |  0.00
Modify  | 0.66072    | 0.66072    | 0.66072    |   0.0 |  0.61
Other   |            | 0.1025     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8429.00 ave        8429 max        8429 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:      974008.0 ave      974008 max      974008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 974008
Ave neighs/atom = 243.50200
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
43956.6015729229

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0