# 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 3.5181212425231942*${_u_distance}
variable latticeconst_converted equal 3.5181212425231942*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.51812124252319
Lattice spacing in x,y,z = 3.5181212 3.5181212 3.5181212
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 (35.181212 35.181212 35.181212)
  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 (35.181212 35.181212 35.181212)
  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_PanBorovikovMendelev_2108_AgNi__MO_222110751402_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 43544.4095973917    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43544.4095973917/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43544.4095973917/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43544.4095973917/(1*1*${_u_distance})
variable      V0_metal equal 43544.4095973917/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43544.4095973917*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43544.4095973917 Angstroms^3

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

variable temp_converted equal 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_222110751402_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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      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   -17380.164   -17380.164   -17542.035   -17542.035       313.15       313.15     43544.41     43544.41    3970.3959    3970.3959 
    1000   -17211.878   -17211.878   -17373.968   -17373.968    313.57446    313.57446    43920.518    43920.518   -180.25069   -180.25069 
Loop time of 111.306 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.776 ns/day, 30.918 hours/ns, 8.984 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    | 110.34     | 110.34     | 110.34     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19318    | 0.19318    | 0.19318    |   0.0 |  0.17
Output  | 0.00022309 | 0.00022309 | 0.00022309 |   0.0 |  0.00
Modify  | 0.67209    | 0.67209    | 0.67209    |   0.0 |  0.60
Other   |            | 0.1016     |            |       |  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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      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   -17211.878   -17211.878   -17373.968   -17373.968    313.57446    313.57446    43920.518    43920.518   -180.25069   -180.25069 
    2000    -17221.26    -17221.26   -17378.949   -17378.949    305.05914    305.05914    43919.858    43919.858   -643.17233   -643.17233 
Loop time of 115.944 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.745 ns/day, 32.207 hours/ns, 8.625 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    | 114.95     | 114.95     | 114.95     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20195    | 0.20195    | 0.20195    |   0.0 |  0.17
Output  | 0.00020583 | 0.00020583 | 0.00020583 |   0.0 |  0.00
Modify  | 0.69297    | 0.69297    | 0.69297    |   0.0 |  0.60
Other   |            | 0.1032     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8296.00 ave        8296 max        8296 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:      965178.0 ave      965178 max      965178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 965178
Ave neighs/atom = 241.29450
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      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    -17221.26    -17221.26   -17378.949   -17378.949    305.05914    305.05914    43919.858    43919.858   -643.17233   -643.17233 
    3000    -17220.33    -17220.33    -17380.97    -17380.97    310.76964    310.76964    43868.378    43868.378     1129.873     1129.873 
Loop time of 116.011 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.745 ns/day, 32.225 hours/ns, 8.620 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    | 115.01     | 115.01     | 115.01     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20098    | 0.20098    | 0.20098    |   0.0 |  0.17
Output  | 0.00021582 | 0.00021582 | 0.00021582 |   0.0 |  0.00
Modify  | 0.6918     | 0.6918     | 0.6918     |   0.0 |  0.60
Other   |            | 0.1042     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8285.00 ave        8285 max        8285 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:      965554.0 ave      965554 max      965554 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 965554
Ave neighs/atom = 241.38850
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      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    -17220.33    -17220.33    -17380.97    -17380.97    310.76964    310.76964    43868.378    43868.378     1129.873     1129.873 
    4000   -17216.811   -17216.811   -17377.854   -17377.854    311.54772    311.54772    43888.712    43888.712     618.4559     618.4559 
Loop time of 114.787 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.753 ns/day, 31.885 hours/ns, 8.712 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    | 113.8      | 113.8      | 113.8      |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2006     | 0.2006     | 0.2006     |   0.0 |  0.17
Output  | 0.00021411 | 0.00021411 | 0.00021411 |   0.0 |  0.00
Modify  | 0.67923    | 0.67923    | 0.67923    |   0.0 |  0.59
Other   |            | 0.1038     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8338.00 ave        8338 max        8338 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:      966870.0 ave      966870 max      966870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 966870
Ave neighs/atom = 241.71750
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      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   -17216.811   -17216.811   -17377.854   -17377.854    311.54772    311.54772    43888.712    43888.712     618.4559     618.4559 
    5000    -17222.49    -17222.49   -17382.881   -17382.881    310.28583    310.28583    43942.318    43942.318   -1695.4515   -1695.4515 
Loop time of 112.813 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.766 ns/day, 31.337 hours/ns, 8.864 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    | 111.84     | 111.84     | 111.84     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19853    | 0.19853    | 0.19853    |   0.0 |  0.18
Output  | 0.00017771 | 0.00017771 | 0.00017771 |   0.0 |  0.00
Modify  | 0.67516    | 0.67516    | 0.67516    |   0.0 |  0.60
Other   |            | 0.1034     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8286.00 ave        8286 max        8286 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:      966050.0 ave      966050 max      966050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 966050
Ave neighs/atom = 241.51250
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 = 311.200888417417, Press = 210.971312122292
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      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    -17222.49    -17222.49   -17382.881   -17382.881    310.28583    310.28583    43942.318    43942.318   -1695.4515   -1695.4515 
    6000    -17217.97    -17217.97   -17377.425   -17377.425    308.47504    308.47504    43877.741    43877.741    1164.1166    1164.1166 
Loop time of 115.564 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.748 ns/day, 32.101 hours/ns, 8.653 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    | 114.55     | 114.55     | 114.55     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2006     | 0.2006     | 0.2006     |   0.0 |  0.17
Output  | 0.00023191 | 0.00023191 | 0.00023191 |   0.0 |  0.00
Modify  | 0.7067     | 0.7067     | 0.7067     |   0.0 |  0.61
Other   |            | 0.1032     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8250.00 ave        8250 max        8250 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:      965538.0 ave      965538 max      965538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 965538
Ave neighs/atom = 241.38450
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.699827404643, Press = 32.9881160646234
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      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 
    6000    -17217.97    -17217.97   -17377.425   -17377.425    308.47504    308.47504    43877.741    43877.741    1164.1166    1164.1166 
    7000   -17222.624   -17222.624   -17381.444   -17381.444     307.2468     307.2468    43908.875    43908.875   -476.92393   -476.92393 
Loop time of 111.834 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.773 ns/day, 31.065 hours/ns, 8.942 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    | 110.84     | 110.84     | 110.84     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19779    | 0.19779    | 0.19779    |   0.0 |  0.18
Output  | 0.00017846 | 0.00017846 | 0.00017846 |   0.0 |  0.00
Modify  | 0.69572    | 0.69572    | 0.69572    |   0.0 |  0.62
Other   |            | 0.1023     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8339.00 ave        8339 max        8339 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:      966256.0 ave      966256 max      966256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 966256
Ave neighs/atom = 241.56400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.044028371358, Press = -1.39288802516068
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      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 
    7000   -17222.624   -17222.624   -17381.444   -17381.444     307.2468     307.2468    43908.875    43908.875   -476.92393   -476.92393 
    8000   -17218.847   -17218.847   -17378.584   -17378.584     309.0216     309.0216    43911.487    43911.487   -472.29217   -472.29217 
Loop time of 112.137 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.770 ns/day, 31.149 hours/ns, 8.918 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    | 111.15     | 111.15     | 111.15     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19676    | 0.19676    | 0.19676    |   0.0 |  0.18
Output  | 0.00017926 | 0.00017926 | 0.00017926 |   0.0 |  0.00
Modify  | 0.68995    | 0.68995    | 0.68995    |   0.0 |  0.62
Other   |            | 0.1019     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8293.00 ave        8293 max        8293 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:      965756.0 ave      965756 max      965756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 965756
Ave neighs/atom = 241.43900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.764780324551, Press = 22.1708316813659
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      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   -17218.847   -17218.847   -17378.584   -17378.584     309.0216     309.0216    43911.487    43911.487   -472.29217   -472.29217 
    9000   -17219.863   -17219.863   -17383.238   -17383.238    316.05911    316.05911    43845.779    43845.779     2083.491     2083.491 
Loop time of 113.773 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.759 ns/day, 31.604 hours/ns, 8.789 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    | 112.77     | 112.77     | 112.77     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19879    | 0.19879    | 0.19879    |   0.0 |  0.17
Output  | 0.0001845  | 0.0001845  | 0.0001845  |   0.0 |  0.00
Modify  | 0.69887    | 0.69887    | 0.69887    |   0.0 |  0.61
Other   |            | 0.1033     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8327.00 ave        8327 max        8327 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:      965546.0 ave      965546 max      965546 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 965546
Ave neighs/atom = 241.38650
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
43901.4399947708

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0