# 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 4.160539835691452*${_u_distance}
variable latticeconst_converted equal 4.160539835691452*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.16053983569145
Lattice spacing in x,y,z = 4.1605398 4.1605398 4.1605398
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 (41.605398 41.605398 41.605398)
  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 (41.605398 41.605398 41.605398)
  create_atoms CPU = 0.003 seconds

variable mass_converted equal 107.8682*${_u_mass}
variable mass_converted equal 107.8682*1

kim_interactions Ag

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

kim interactions Ag
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_PanBorovikovMendelev_2108_AgNi__MO_222110751402_000
pair_coeff * * Ag
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 107.8682

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 72019.3261787369    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 72019.3261787369/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 72019.3261787369/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 72019.3261787369/(1*1*${_u_distance})
variable      V0_metal equal 72019.3261787369/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 72019.3261787369*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 72019.3261787369 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_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 = 10 10 10
  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) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -11754.694   -11754.694    -11885.55    -11885.55       253.15       253.15    72019.326    72019.326    1940.7297    1940.7297 
    1000   -11613.773   -11613.773   -11748.792   -11748.792    261.20181    261.20181    72494.665    72494.665    329.05593    329.05593 
Loop time of 63.4861 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.361 ns/day, 17.635 hours/ns, 15.751 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.534     | 62.534     | 62.534     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19191    | 0.19191    | 0.19191    |   0.0 |  0.30
Output  | 0.00022159 | 0.00022159 | 0.00022159 |   0.0 |  0.00
Modify  | 0.65777    | 0.65777    | 0.65777    |   0.0 |  1.04
Other   |            | 0.1021     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      560000.0 ave      560000 max      560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 140.00000
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 = 10 10 10
  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) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -11613.773   -11613.773   -11748.792   -11748.792    261.20181    261.20181    72494.665    72494.665    329.05593    329.05593 
    2000   -11627.502   -11627.502   -11755.633   -11755.633     247.8797     247.8797    72541.796    72541.796   -815.10563   -815.10563 
Loop time of 76.5986 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.128 ns/day, 21.277 hours/ns, 13.055 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    | 75.502     | 75.502     | 75.502     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21305    | 0.21305    | 0.21305    |   0.0 |  0.28
Output  | 0.00030956 | 0.00030956 | 0.00030956 |   0.0 |  0.00
Modify  | 0.77722    | 0.77722    | 0.77722    |   0.0 |  1.01
Other   |            | 0.1062     |            |       |  0.14

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:      577974.0 ave      577974 max      577974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 577974
Ave neighs/atom = 144.49350
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 = 10 10 10
  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) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -11627.502   -11627.502   -11755.633   -11755.633     247.8797     247.8797    72541.796    72541.796   -815.10563   -815.10563 
    3000   -11619.774   -11619.774   -11750.604   -11750.604     253.0996     253.0996    72582.921    72582.921   -974.85025   -974.85025 
Loop time of 73.43 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.177 ns/day, 20.397 hours/ns, 13.618 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.37      | 72.37      | 72.37      |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2086     | 0.2086     | 0.2086     |   0.0 |  0.28
Output  | 0.00026651 | 0.00026651 | 0.00026651 |   0.0 |  0.00
Modify  | 0.74443    | 0.74443    | 0.74443    |   0.0 |  1.01
Other   |            | 0.1062     |            |       |  0.14

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:      576380.0 ave      576380 max      576380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 576380
Ave neighs/atom = 144.09500
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 = 10 10 10
  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) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -11619.774   -11619.774   -11750.604   -11750.604     253.0996     253.0996    72582.921    72582.921   -974.85025   -974.85025 
    4000   -11626.638   -11626.638   -11754.072   -11754.072      246.529      246.529    72473.403    72473.403    345.66854    345.66854 
Loop time of 67.0085 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.289 ns/day, 18.613 hours/ns, 14.923 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.066     | 66.066     | 66.066     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19195    | 0.19195    | 0.19195    |   0.0 |  0.29
Output  | 0.00027219 | 0.00027219 | 0.00027219 |   0.0 |  0.00
Modify  | 0.64981    | 0.64981    | 0.64981    |   0.0 |  0.97
Other   |            | 0.1009     |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      576248.0 ave      576248 max      576248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 576248
Ave neighs/atom = 144.06200
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 = 10 10 10
  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) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -11626.638   -11626.638   -11754.072   -11754.072      246.529      246.529    72473.403    72473.403    345.66854    345.66854 
    5000   -11623.512   -11623.512   -11756.909   -11756.909    258.06638    258.06638     72491.71     72491.71  -0.44779076  -0.44779076 
Loop time of 67.3284 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.283 ns/day, 18.702 hours/ns, 14.853 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    | 66.383     | 66.383     | 66.383     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19224    | 0.19224    | 0.19224    |   0.0 |  0.29
Output  | 0.00019788 | 0.00019788 | 0.00019788 |   0.0 |  0.00
Modify  | 0.65058    | 0.65058    | 0.65058    |   0.0 |  0.97
Other   |            | 0.1019     |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      576396.0 ave      576396 max      576396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 576396
Ave neighs/atom = 144.09900
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 = 253.651376135563, Press = -412.623668861802
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 = 10 10 10
  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) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11623.512   -11623.512   -11756.909   -11756.909    258.06638    258.06638     72491.71     72491.71  -0.44779076  -0.44779076 
    6000   -11619.431   -11619.431    -11750.24    -11750.24    253.05775    253.05775    72472.325    72472.325    624.05101    624.05101 
Loop time of 79.056 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.093 ns/day, 21.960 hours/ns, 12.649 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    | 77.961     | 77.961     | 77.961     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21161    | 0.21161    | 0.21161    |   0.0 |  0.27
Output  | 0.00022631 | 0.00022631 | 0.00022631 |   0.0 |  0.00
Modify  | 0.77869    | 0.77869    | 0.77869    |   0.0 |  0.98
Other   |            | 0.1047     |            |       |  0.13

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:      576320.0 ave      576320 max      576320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 576320
Ave neighs/atom = 144.08000
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 = 252.928602014212, Press = 7.89545841942337
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 = 10 10 10
  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) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -11619.431   -11619.431    -11750.24    -11750.24    253.05775    253.05775    72472.325    72472.325    624.05101    624.05101 
    7000   -11626.021   -11626.021   -11753.655   -11753.655    246.91633    246.91633    72548.487    72548.487   -737.55673   -737.55673 
Loop time of 85.4453 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.011 ns/day, 23.735 hours/ns, 11.703 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.272     | 84.272     | 84.272     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22318    | 0.22318    | 0.22318    |   0.0 |  0.26
Output  | 0.00018174 | 0.00018174 | 0.00018174 |   0.0 |  0.00
Modify  | 0.84315    | 0.84315    | 0.84315    |   0.0 |  0.99
Other   |            | 0.107      |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8193.00 ave        8193 max        8193 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:      577044.0 ave      577044 max      577044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 577044
Ave neighs/atom = 144.26100
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 = 252.923793952987, Press = -8.12692057703762
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 = 10 10 10
  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) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -11626.021   -11626.021   -11753.655   -11753.655    246.91633    246.91633    72548.487    72548.487   -737.55673   -737.55673 
    8000   -11625.907   -11625.907   -11755.868   -11755.868    251.41675    251.41675    72467.912    72467.912     290.9251     290.9251 
Loop time of 85.0797 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.016 ns/day, 23.633 hours/ns, 11.754 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.908     | 83.908     | 83.908     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2241     | 0.2241     | 0.2241     |   0.0 |  0.26
Output  | 0.00027107 | 0.00027107 | 0.00027107 |   0.0 |  0.00
Modify  | 0.83976    | 0.83976    | 0.83976    |   0.0 |  0.99
Other   |            | 0.1079     |            |       |  0.13

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:      576160.0 ave      576160 max      576160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 576160
Ave neighs/atom = 144.04000
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 = 253.167627417189, Press = -8.82866000956333
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 = 10 10 10
  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) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -11625.907   -11625.907   -11755.868   -11755.868    251.41675    251.41675    72467.912    72467.912     290.9251     290.9251 
    9000   -11621.398   -11621.398   -11751.442   -11751.442    251.57836    251.57836    72521.849    72521.849   -168.56878   -168.56878 
Loop time of 84.7345 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.020 ns/day, 23.537 hours/ns, 11.802 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.558     | 83.558     | 83.558     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22369    | 0.22369    | 0.22369    |   0.0 |  0.26
Output  | 0.0001849  | 0.0001849  | 0.0001849  |   0.0 |  0.00
Modify  | 0.84486    | 0.84486    | 0.84486    |   0.0 |  1.00
Other   |            | 0.1075     |            |       |  0.13

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:      576552.0 ave      576552 max      576552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 576552
Ave neighs/atom = 144.13800
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 = 252.952622002788, Press = -1.40974497703256
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 = 10 10 10
  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) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -11621.398   -11621.398   -11751.442   -11751.442    251.57836    251.57836    72521.849    72521.849   -168.56878   -168.56878 
   10000   -11620.744   -11620.744   -11753.485   -11753.485    256.79567    256.79567    72519.419    72519.419   -264.70566   -264.70566 
Loop time of 84.7811 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.019 ns/day, 23.550 hours/ns, 11.795 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.611     | 83.611     | 83.611     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22356    | 0.22356    | 0.22356    |   0.0 |  0.26
Output  | 0.00022595 | 0.00022595 | 0.00022595 |   0.0 |  0.00
Modify  | 0.83832    | 0.83832    | 0.83832    |   0.0 |  0.99
Other   |            | 0.1075     |            |       |  0.13

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:      576410.0 ave      576410 max      576410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 576410
Ave neighs/atom = 144.10250
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 = 253.176986054695, Press = -5.53374512234199
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 = 10 10 10
  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) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -11620.744   -11620.744   -11753.485   -11753.485    256.79567    256.79567    72519.419    72519.419   -264.70566   -264.70566 
   11000   -11626.902   -11626.902    -11755.09    -11755.09    247.98748    247.98748    72433.278    72433.278    830.97803    830.97803 
Loop time of 84.7454 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.020 ns/day, 23.540 hours/ns, 11.800 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    | 83.572     | 83.572     | 83.572     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22505    | 0.22505    | 0.22505    |   0.0 |  0.27
Output  | 0.00027804 | 0.00027804 | 0.00027804 |   0.0 |  0.00
Modify  | 0.84038    | 0.84038    | 0.84038    |   0.0 |  0.99
Other   |            | 0.108      |            |       |  0.13

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:      576218.0 ave      576218 max      576218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 576218
Ave neighs/atom = 144.05450
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 = 253.08058091723, Press = -2.10950595668015
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 = 10 10 10
  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) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -11626.902   -11626.902    -11755.09    -11755.09    247.98748    247.98748    72433.278    72433.278    830.97803    830.97803 
   12000   -11619.468   -11619.468     -11750.8     -11750.8    254.07153    254.07153    72552.137    72552.137   -571.01329   -571.01329 
Loop time of 84.8938 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.018 ns/day, 23.582 hours/ns, 11.779 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    | 83.713     | 83.713     | 83.713     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22594    | 0.22594    | 0.22594    |   0.0 |  0.27
Output  | 0.00022575 | 0.00022575 | 0.00022575 |   0.0 |  0.00
Modify  | 0.84657    | 0.84657    | 0.84657    |   0.0 |  1.00
Other   |            | 0.1077     |            |       |  0.13

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:      576472.0 ave      576472 max      576472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 576472
Ave neighs/atom = 144.11800
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 = 253.061257564696, Press = -0.276382854776098
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 = 10 10 10
  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) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -11619.468   -11619.468     -11750.8     -11750.8    254.07153    254.07153    72552.137    72552.137   -571.01329   -571.01329 
   13000   -11623.766   -11623.766   -11752.973   -11752.973    249.96005    249.96005    72489.412    72489.412    119.89314    119.89314 
Loop time of 84.783 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.019 ns/day, 23.551 hours/ns, 11.795 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    | 83.606     | 83.606     | 83.606     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22441    | 0.22441    | 0.22441    |   0.0 |  0.26
Output  | 0.00022357 | 0.00022357 | 0.00022357 |   0.0 |  0.00
Modify  | 0.84455    | 0.84455    | 0.84455    |   0.0 |  1.00
Other   |            | 0.1081     |            |       |  0.13

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:      576412.0 ave      576412 max      576412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 576412
Ave neighs/atom = 144.10300
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 = 252.983467295582, Press = -4.27129117167938
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 = 10 10 10
  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) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -11623.766   -11623.766   -11752.973   -11752.973    249.96005    249.96005    72489.412    72489.412    119.89314    119.89314 
   14000   -11621.868   -11621.868   -11750.927   -11750.927    249.67428    249.67428     72460.13     72460.13     772.7321     772.7321 
Loop time of 78.9439 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.094 ns/day, 21.929 hours/ns, 12.667 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.887     | 77.887     | 77.887     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20916    | 0.20916    | 0.20916    |   0.0 |  0.26
Output  | 0.00022619 | 0.00022619 | 0.00022619 |   0.0 |  0.00
Modify  | 0.74627    | 0.74627    | 0.74627    |   0.0 |  0.95
Other   |            | 0.1012     |            |       |  0.13

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:      577190.0 ave      577190 max      577190 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 577190
Ave neighs/atom = 144.29750
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
72500.1394492846

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0