# 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 3.613315671682358*${_u_distance}
variable latticeconst_converted equal 3.613315671682358*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61331567168236
Lattice spacing in x,y,z = 3.6133157 3.6133157 3.6133157
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 (36.133157 36.133157 36.133157)
  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 (36.133157 36.133157 36.133157)
  create_atoms CPU = 0.007 seconds

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

kim_interactions Cu

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

kim interactions Cu
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_JeongParkDo_2018_PdCu__MO_353393547686_001
pair_coeff * * Cu
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47175.6305927869    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6305927869/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6305927869/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6305927869/(1*1*${_u_distance})
variable      V0_metal equal 47175.6305927869/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47175.6305927869*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47175.6305927869 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_353393547686_001#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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -14029.144   -14029.144       -14160       -14160       253.15       253.15    47175.631    47175.631    2962.7478    2962.7478 
    1000   -13891.154   -13891.154   -14025.485   -14025.485    259.87077    259.87077    47819.315    47819.315    442.31672    442.31672 
Loop time of 268.422 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.322 ns/day, 74.562 hours/ns, 3.725 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    | 267.48     | 267.48     | 267.48     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15018    | 0.15018    | 0.15018    |   0.0 |  0.06
Output  | 0.00022603 | 0.00022603 | 0.00022603 |   0.0 |  0.00
Modify  | 0.69844    | 0.69844    | 0.69844    |   0.0 |  0.26
Other   |            | 0.09766    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      344000.0 ave      344000 max      344000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 344000
Ave neighs/atom = 86.000000
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13891.154   -13891.154   -14025.485   -14025.485    259.87077    259.87077    47819.315    47819.315    442.31672    442.31672 
    2000   -13900.169   -13900.169   -14032.673   -14032.673    256.33861    256.33861    47811.972    47811.972   -61.728536   -61.728536 
Loop time of 264.882 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.326 ns/day, 73.578 hours/ns, 3.775 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    | 263.98     | 263.98     | 263.98     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14317    | 0.14317    | 0.14317    |   0.0 |  0.05
Output  | 0.0002133  | 0.0002133  | 0.0002133  |   0.0 |  0.00
Modify  | 0.66006    | 0.66006    | 0.66006    |   0.0 |  0.25
Other   |            | 0.09792    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      343752.0 ave      343752 max      343752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343752
Ave neighs/atom = 85.938000
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13900.169   -13900.169   -14032.673   -14032.673    256.33861    256.33861    47811.972    47811.972   -61.728536   -61.728536 
    3000   -13897.662   -13897.662   -14031.622   -14031.622    259.15446    259.15446    47835.404    47835.404   -463.39869   -463.39869 
Loop time of 265.032 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.326 ns/day, 73.620 hours/ns, 3.773 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    | 264.13     | 264.13     | 264.13     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14275    | 0.14275    | 0.14275    |   0.0 |  0.05
Output  | 0.000301   | 0.000301   | 0.000301   |   0.0 |  0.00
Modify  | 0.65862    | 0.65862    | 0.65862    |   0.0 |  0.25
Other   |            | 0.09719    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      343778.0 ave      343778 max      343778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343778
Ave neighs/atom = 85.944500
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13897.662   -13897.662   -14031.622   -14031.622    259.15446    259.15446    47835.404    47835.404   -463.39869   -463.39869 
    4000   -13897.892   -13897.892   -14028.238   -14028.238    252.16278    252.16278     47854.41     47854.41   -787.92372   -787.92372 
Loop time of 290.429 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.297 ns/day, 80.675 hours/ns, 3.443 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    | 289.41     | 289.41     | 289.41     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15585    | 0.15585    | 0.15585    |   0.0 |  0.05
Output  | 0.00021486 | 0.00021486 | 0.00021486 |   0.0 |  0.00
Modify  | 0.75524    | 0.75524    | 0.75524    |   0.0 |  0.26
Other   |            | 0.1035     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      343818.0 ave      343818 max      343818 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343818
Ave neighs/atom = 85.954500
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13897.892   -13897.892   -14028.238   -14028.238    252.16278    252.16278     47854.41     47854.41   -787.92372   -787.92372 
    5000   -13900.495   -13900.495   -14027.377   -14027.377    245.46265    245.46265    47857.258    47857.258   -765.09384   -765.09384 
Loop time of 277.787 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.311 ns/day, 77.163 hours/ns, 3.600 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    | 276.83     | 276.83     | 276.83     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15059    | 0.15059    | 0.15059    |   0.0 |  0.05
Output  | 0.00022106 | 0.00022106 | 0.00022106 |   0.0 |  0.00
Modify  | 0.71145    | 0.71145    | 0.71145    |   0.0 |  0.26
Other   |            | 0.09942    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      343686.0 ave      343686 max      343686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343686
Ave neighs/atom = 85.921500
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 = 254.404963437869, Press = -50.0287192903795
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13900.495   -13900.495   -14027.377   -14027.377    245.46265    245.46265    47857.258    47857.258   -765.09384   -765.09384 
    6000   -13895.302   -13895.302    -14030.37    -14030.37    261.29721    261.29721    47874.139    47874.139   -1380.0525   -1380.0525 
Loop time of 280.493 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.308 ns/day, 77.915 hours/ns, 3.565 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    | 279.49     | 279.49     | 279.49     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15243    | 0.15243    | 0.15243    |   0.0 |  0.05
Output  | 0.00017775 | 0.00017775 | 0.00017775 |   0.0 |  0.00
Modify  | 0.74969    | 0.74969    | 0.74969    |   0.0 |  0.27
Other   |            | 0.1016     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      343758.0 ave      343758 max      343758 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343758
Ave neighs/atom = 85.939500
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 = 252.675427072312, Press = 10.9561078188968
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13895.302   -13895.302    -14030.37    -14030.37    261.29721    261.29721    47874.139    47874.139   -1380.0525   -1380.0525 
    7000   -13900.818   -13900.818   -14030.162   -14030.162     250.2252     250.2252    47860.016    47860.016   -1100.7321   -1100.7321 
Loop time of 291.98 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.296 ns/day, 81.106 hours/ns, 3.425 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    | 290.91     | 290.91     | 290.91     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15828    | 0.15828    | 0.15828    |   0.0 |  0.05
Output  | 0.0001775  | 0.0001775  | 0.0001775  |   0.0 |  0.00
Modify  | 0.80268    | 0.80268    | 0.80268    |   0.0 |  0.27
Other   |            | 0.1046     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      343750.0 ave      343750 max      343750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343750
Ave neighs/atom = 85.937500
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 = 253.062926375182, Press = 8.16223211644582
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13900.818   -13900.818   -14030.162   -14030.162     250.2252     250.2252    47860.016    47860.016   -1100.7321   -1100.7321 
    8000   -13899.619   -13899.619   -14028.371   -14028.371    249.08023    249.08023    47857.003    47857.003   -844.14078   -844.14078 
Loop time of 304.027 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.284 ns/day, 84.452 hours/ns, 3.289 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    | 302.9      | 302.9      | 302.9      |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16581    | 0.16581    | 0.16581    |   0.0 |  0.05
Output  | 0.00017998 | 0.00017998 | 0.00017998 |   0.0 |  0.00
Modify  | 0.85305    | 0.85305    | 0.85305    |   0.0 |  0.28
Other   |            | 0.1096     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      343664.0 ave      343664 max      343664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343664
Ave neighs/atom = 85.916000
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 = 253.076891531049, Press = 9.71576789071666
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13899.619   -13899.619   -14028.371   -14028.371    249.08023    249.08023    47857.003    47857.003   -844.14078   -844.14078 
    9000   -13894.193   -13894.193   -14025.313   -14025.313    253.66063    253.66063    47851.931    47851.931   -210.61677   -210.61677 
Loop time of 300.841 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.287 ns/day, 83.567 hours/ns, 3.324 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    | 299.72     | 299.72     | 299.72     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16468    | 0.16468    | 0.16468    |   0.0 |  0.05
Output  | 0.00017781 | 0.00017781 | 0.00017781 |   0.0 |  0.00
Modify  | 0.84443    | 0.84443    | 0.84443    |   0.0 |  0.28
Other   |            | 0.1079     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      343722.0 ave      343722 max      343722 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343722
Ave neighs/atom = 85.930500
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 = 253.342493428055, Press = 8.70240561651077
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13894.193   -13894.193   -14025.313   -14025.313    253.66063    253.66063    47851.931    47851.931   -210.61677   -210.61677 
   10000   -13896.962   -13896.962    -14026.68    -14026.68    250.94912    250.94912     47840.66     47840.66   -155.94487   -155.94487 
Loop time of 260.276 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.332 ns/day, 72.299 hours/ns, 3.842 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    | 259.37     | 259.37     | 259.37     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14338    | 0.14338    | 0.14338    |   0.0 |  0.06
Output  | 0.0001779  | 0.0001779  | 0.0001779  |   0.0 |  0.00
Modify  | 0.66559    | 0.66559    | 0.66559    |   0.0 |  0.26
Other   |            | 0.09317    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      343746.0 ave      343746 max      343746 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343746
Ave neighs/atom = 85.936500
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 = 253.253096514724, Press = 8.98708809377579
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13896.962   -13896.962    -14026.68    -14026.68    250.94912    250.94912     47840.66     47840.66   -155.94487   -155.94487 
   11000    -13900.07    -13900.07   -14029.121   -14029.121    249.65847    249.65847    47811.119    47811.119    347.91443    347.91443 
Loop time of 259.996 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.332 ns/day, 72.221 hours/ns, 3.846 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    | 259.1      | 259.1      | 259.1      |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14444    | 0.14444    | 0.14444    |   0.0 |  0.06
Output  | 0.00023454 | 0.00023454 | 0.00023454 |   0.0 |  0.00
Modify  | 0.66392    | 0.66392    | 0.66392    |   0.0 |  0.26
Other   |            | 0.09268    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      343744.0 ave      343744 max      343744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343744
Ave neighs/atom = 85.936000
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 = 253.050301595124, Press = 3.79464464486579
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -13900.07    -13900.07   -14029.121   -14029.121    249.65847    249.65847    47811.119    47811.119    347.91443    347.91443 
   12000   -13894.356   -13894.356   -14027.856   -14027.856    258.26502    258.26502    47817.165    47817.165    554.52101    554.52101 
Loop time of 260.051 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.332 ns/day, 72.236 hours/ns, 3.845 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    | 259.15     | 259.15     | 259.15     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14379    | 0.14379    | 0.14379    |   0.0 |  0.06
Output  | 0.00017961 | 0.00017961 | 0.00017961 |   0.0 |  0.00
Modify  | 0.664      | 0.664      | 0.664      |   0.0 |  0.26
Other   |            | 0.09334    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      343792.0 ave      343792 max      343792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343792
Ave neighs/atom = 85.948000
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 = 253.12109852872, Press = 2.24812705436217
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13894.356   -13894.356   -14027.856   -14027.856    258.26502    258.26502    47817.165    47817.165    554.52101    554.52101 
   13000   -13899.102   -13899.102   -14029.904   -14029.904    253.04506    253.04506    47778.249    47778.249    1272.5849    1272.5849 
Loop time of 303.892 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.284 ns/day, 84.415 hours/ns, 3.291 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    | 302.77     | 302.77     | 302.77     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16507    | 0.16507    | 0.16507    |   0.0 |  0.05
Output  | 0.00027798 | 0.00027798 | 0.00027798 |   0.0 |  0.00
Modify  | 0.85163    | 0.85163    | 0.85163    |   0.0 |  0.28
Other   |            | 0.109      |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      343798.0 ave      343798 max      343798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343798
Ave neighs/atom = 85.949500
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 = 253.199205581641, Press = 1.40329627440108
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13899.102   -13899.102   -14029.904   -14029.904    253.04506    253.04506    47778.249    47778.249    1272.5849    1272.5849 
   14000   -13897.677   -13897.677   -14027.659   -14027.659    251.45843    251.45843    47769.827    47769.827    1708.2824    1708.2824 
Loop time of 303.378 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.285 ns/day, 84.272 hours/ns, 3.296 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    | 302.26     | 302.26     | 302.26     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1644     | 0.1644     | 0.1644     |   0.0 |  0.05
Output  | 0.000177   | 0.000177   | 0.000177   |   0.0 |  0.00
Modify  | 0.84571    | 0.84571    | 0.84571    |   0.0 |  0.28
Other   |            | 0.1094     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      343832.0 ave      343832 max      343832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343832
Ave neighs/atom = 85.958000
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 = 253.407279049981, Press = -0.956301192346953
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13897.677   -13897.677   -14027.659   -14027.659    251.45843    251.45843    47769.827    47769.827    1708.2824    1708.2824 
   15000    -13898.71    -13898.71   -14029.579   -14029.579    253.17396    253.17396    47774.296    47774.296    1492.6112    1492.6112 
Loop time of 301.657 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.286 ns/day, 83.794 hours/ns, 3.315 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    | 300.54     | 300.54     | 300.54     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16511    | 0.16511    | 0.16511    |   0.0 |  0.05
Output  | 0.00050744 | 0.00050744 | 0.00050744 |   0.0 |  0.00
Modify  | 0.84722    | 0.84722    | 0.84722    |   0.0 |  0.28
Other   |            | 0.1075     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      343890.0 ave      343890 max      343890 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343890
Ave neighs/atom = 85.972500
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 = 253.362241523392, Press = -1.73356402492062
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -13898.71    -13898.71   -14029.579   -14029.579    253.17396    253.17396    47774.296    47774.296    1492.6112    1492.6112 
   16000   -13897.933   -13897.933   -14029.164   -14029.164    253.87439    253.87439    47801.381    47801.381     713.2325     713.2325 
Loop time of 304.073 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.284 ns/day, 84.465 hours/ns, 3.289 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    | 302.94     | 302.94     | 302.94     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16497    | 0.16497    | 0.16497    |   0.0 |  0.05
Output  | 0.00022401 | 0.00022401 | 0.00022401 |   0.0 |  0.00
Modify  | 0.85696    | 0.85696    | 0.85696    |   0.0 |  0.28
Other   |            | 0.1093     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      343754.0 ave      343754 max      343754 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343754
Ave neighs/atom = 85.938500
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 = 253.356498572011, Press = -2.66241104029309
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13897.933   -13897.933   -14029.164   -14029.164    253.87439    253.87439    47801.381    47801.381     713.2325     713.2325 
   17000   -13900.893   -13900.893   -14028.272   -14028.272    246.42511    246.42511     47820.88     47820.88    212.42989    212.42989 
Loop time of 303.98 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.284 ns/day, 84.439 hours/ns, 3.290 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    | 302.85     | 302.85     | 302.85     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16507    | 0.16507    | 0.16507    |   0.0 |  0.05
Output  | 0.00018248 | 0.00018248 | 0.00018248 |   0.0 |  0.00
Modify  | 0.85707    | 0.85707    | 0.85707    |   0.0 |  0.28
Other   |            | 0.1084     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      343872.0 ave      343872 max      343872 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343872
Ave neighs/atom = 85.968000
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 = 253.344667645997, Press = -1.47803402651623
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13900.893   -13900.893   -14028.272   -14028.272    246.42511    246.42511     47820.88     47820.88    212.42989    212.42989 
   18000   -13898.745   -13898.745   -14029.014   -14029.014    252.01283    252.01283    47833.914    47833.914   -219.91157   -219.91157 
Loop time of 304.178 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.284 ns/day, 84.494 hours/ns, 3.288 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    | 303.05     | 303.05     | 303.05     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16577    | 0.16577    | 0.16577    |   0.0 |  0.05
Output  | 0.00017836 | 0.00017836 | 0.00017836 |   0.0 |  0.00
Modify  | 0.85385    | 0.85385    | 0.85385    |   0.0 |  0.28
Other   |            | 0.108      |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      343752.0 ave      343752 max      343752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343752
Ave neighs/atom = 85.938000
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 = 253.363730407884, Press = -0.484714200515348
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13898.745   -13898.745   -14029.014   -14029.014    252.01283    252.01283    47833.914    47833.914   -219.91157   -219.91157 
   19000   -13893.649   -13893.649   -14023.979   -14023.979    252.13224    252.13224    47843.874    47843.874    74.201085    74.201085 
Loop time of 303.471 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.285 ns/day, 84.298 hours/ns, 3.295 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    | 302.34     | 302.34     | 302.34     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16512    | 0.16512    | 0.16512    |   0.0 |  0.05
Output  | 0.00023251 | 0.00023251 | 0.00023251 |   0.0 |  0.00
Modify  | 0.85583    | 0.85583    | 0.85583    |   0.0 |  0.28
Other   |            | 0.1092     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      343718.0 ave      343718 max      343718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343718
Ave neighs/atom = 85.929500
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
47826.7597166336

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0