# 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 4.94974747300148*${_u_distance}
variable latticeconst_converted equal 4.94974747300148*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.94974747300148
Lattice spacing in x,y,z = 4.9497475 4.9497475 4.9497475
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 (49.497475 49.497475 49.497475)
  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 (49.497475 49.497475 49.497475)
  create_atoms CPU = 0.003 seconds

variable mass_converted equal 207.2*${_u_mass}
variable mass_converted equal 207.2*1

kim_interactions Pb

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

kim interactions Pb
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_KimLee_2017_MgPb__MO_325675357262_001
pair_coeff * * Pb
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 207.2

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 121268.813318623    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 121268.813318623/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 121268.813318623/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 121268.813318623/(1*1*${_u_distance})
variable      V0_metal equal 121268.813318623/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 121268.813318623*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 121268.813318623 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_325675357262_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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -7998.1292   -7998.1292        -8160        -8160       313.15       313.15    121268.81    121268.81    1425.7349    1425.7349 
    1000   -7810.8199   -7810.8199    -7982.425    -7982.425    331.98175    331.98175    124574.13    124574.13    284.04567    284.04567 
Loop time of 321.262 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.269 ns/day, 89.240 hours/ns, 3.113 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    | 320.23     | 320.23     | 320.23     |   0.0 | 99.68
Neigh   | 0.14011    | 0.14011    | 0.14011    |   0.0 |  0.04
Comm    | 0.15278    | 0.15278    | 0.15278    |   0.0 |  0.05
Output  | 0.00022242 | 0.00022242 | 0.00022242 |   0.0 |  0.00
Modify  | 0.6439     | 0.6439     | 0.6439     |   0.0 |  0.20
Other   |            | 0.09394    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5835.00 ave        5835 max        5835 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:      283770.0 ave      283770 max      283770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283770
Ave neighs/atom = 70.942500
Neighbor list builds = 3
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
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -7810.8199   -7810.8199    -7982.425    -7982.425    331.98175    331.98175    124574.13    124574.13    284.04567    284.04567 
    2000   -7825.5097   -7825.5097   -7986.9647   -7986.9647    312.34556    312.34556    124655.27    124655.27   -253.88873   -253.88873 
Loop time of 312.509 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.276 ns/day, 86.808 hours/ns, 3.200 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    | 311.48     | 311.48     | 311.48     |   0.0 | 99.67
Neigh   | 0.14099    | 0.14099    | 0.14099    |   0.0 |  0.05
Comm    | 0.15108    | 0.15108    | 0.15108    |   0.0 |  0.05
Output  | 0.00021262 | 0.00021262 | 0.00021262 |   0.0 |  0.00
Modify  | 0.63946    | 0.63946    | 0.63946    |   0.0 |  0.20
Other   |            | 0.09336    |            |       |  0.03

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:      281382.0 ave      281382 max      281382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281382
Ave neighs/atom = 70.345500
Neighbor list builds = 3
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
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -7825.5097   -7825.5097   -7986.9647   -7986.9647    312.34556    312.34556    124655.27    124655.27   -253.88873   -253.88873 
    3000   -7820.9589   -7820.9589   -7983.2474   -7983.2474    313.95802    313.95802    124679.62    124679.62   -46.804218   -46.804218 
Loop time of 312.72 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.276 ns/day, 86.867 hours/ns, 3.198 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    | 311.69     | 311.69     | 311.69     |   0.0 | 99.67
Neigh   | 0.14121    | 0.14121    | 0.14121    |   0.0 |  0.05
Comm    | 0.15097    | 0.15097    | 0.15097    |   0.0 |  0.05
Output  | 0.00021373 | 0.00021373 | 0.00021373 |   0.0 |  0.00
Modify  | 0.63933    | 0.63933    | 0.63933    |   0.0 |  0.20
Other   |            | 0.09314    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5836.00 ave        5836 max        5836 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:      281308.0 ave      281308 max      281308 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281308
Ave neighs/atom = 70.327000
Neighbor list builds = 3
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
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -7820.9589   -7820.9589   -7983.2474   -7983.2474    313.95802    313.95802    124679.62    124679.62   -46.804218   -46.804218 
    4000     -7827.53     -7827.53   -7986.7672   -7986.7672    308.05505    308.05505    124578.87    124578.87    92.801496    92.801496 
Loop time of 337.449 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.256 ns/day, 93.736 hours/ns, 2.963 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    | 336.33     | 336.33     | 336.33     |   0.0 | 99.67
Neigh   | 0.14435    | 0.14435    | 0.14435    |   0.0 |  0.04
Comm    | 0.15845    | 0.15845    | 0.15845    |   0.0 |  0.05
Output  | 0.00021326 | 0.00021326 | 0.00021326 |   0.0 |  0.00
Modify  | 0.71269    | 0.71269    | 0.71269    |   0.0 |  0.21
Other   |            | 0.09899    |            |       |  0.03

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:      281244.0 ave      281244 max      281244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281244
Ave neighs/atom = 70.311000
Neighbor list builds = 3
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
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000     -7827.53     -7827.53   -7986.7672   -7986.7672    308.05505    308.05505    124578.87    124578.87    92.801496    92.801496 
    5000   -7820.5865   -7820.5865   -7986.9578   -7986.9578    321.85657    321.85657     124525.2     124525.2    328.51407    328.51407 
Loop time of 361.737 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.239 ns/day, 100.483 hours/ns, 2.764 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    | 360.49     | 360.49     | 360.49     |   0.0 | 99.66
Neigh   | 0.15194    | 0.15194    | 0.15194    |   0.0 |  0.04
Comm    | 0.1704     | 0.1704     | 0.1704     |   0.0 |  0.05
Output  | 0.00017673 | 0.00017673 | 0.00017673 |   0.0 |  0.00
Modify  | 0.81524    | 0.81524    | 0.81524    |   0.0 |  0.23
Other   |            | 0.1062     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5840.00 ave        5840 max        5840 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:      279904.0 ave      279904 max      279904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279904
Ave neighs/atom = 69.976000
Neighbor list builds = 3
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 = 320.132397407954, Press = 135.936794916582
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
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -7820.5865   -7820.5865   -7986.9578   -7986.9578    321.85657    321.85657     124525.2     124525.2    328.51407    328.51407 
    6000   -7831.3694   -7831.3694   -7993.5584   -7993.5584    313.76556    313.76556    124500.58    124500.58   -50.837061   -50.837061 
Loop time of 328.16 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.263 ns/day, 91.155 hours/ns, 3.047 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    | 327.05     | 327.05     | 327.05     |   0.0 | 99.66
Neigh   | 0.14429    | 0.14429    | 0.14429    |   0.0 |  0.04
Comm    | 0.15422    | 0.15422    | 0.15422    |   0.0 |  0.05
Output  | 0.00017517 | 0.00017517 | 0.00017517 |   0.0 |  0.00
Modify  | 0.71549    | 0.71549    | 0.71549    |   0.0 |  0.22
Other   |            | 0.09887    |            |       |  0.03

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:      281234.0 ave      281234 max      281234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281234
Ave neighs/atom = 70.308500
Neighbor list builds = 3
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 = 313.849902634571, Press = 9.39009798159171
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
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -7831.3694   -7831.3694   -7993.5584   -7993.5584    313.76556    313.76556    124500.58    124500.58   -50.837061   -50.837061 
    7000   -7829.6005   -7829.6005   -7990.8683   -7990.8683    311.98337    311.98337    124573.52    124573.52   -192.29316   -192.29316 
Loop time of 311.387 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.277 ns/day, 86.496 hours/ns, 3.211 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    | 310.3      | 310.3      | 310.3      |   0.0 | 99.65
Neigh   | 0.18643    | 0.18643    | 0.18643    |   0.0 |  0.06
Comm    | 0.14807    | 0.14807    | 0.14807    |   0.0 |  0.05
Output  | 0.00017744 | 0.00017744 | 0.00017744 |   0.0 |  0.00
Modify  | 0.65832    | 0.65832    | 0.65832    |   0.0 |  0.21
Other   |            | 0.09578    |            |       |  0.03

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:      280674.0 ave      280674 max      280674 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 280674
Ave neighs/atom = 70.168500
Neighbor list builds = 4
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 = 313.317146141619, Press = 4.2150657017808
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
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7829.6005   -7829.6005   -7990.8683   -7990.8683    311.98337    311.98337    124573.52    124573.52   -192.29316   -192.29316 
    8000   -7828.6996   -7828.6996   -7992.4525   -7992.4525     316.7911     316.7911    124538.61    124538.61      -148.07      -148.07 
Loop time of 310.519 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.278 ns/day, 86.255 hours/ns, 3.220 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    | 309.48     | 309.48     | 309.48     |   0.0 | 99.66
Neigh   | 0.13987    | 0.13987    | 0.13987    |   0.0 |  0.05
Comm    | 0.14752    | 0.14752    | 0.14752    |   0.0 |  0.05
Output  | 0.00021786 | 0.00021786 | 0.00021786 |   0.0 |  0.00
Modify  | 0.65794    | 0.65794    | 0.65794    |   0.0 |  0.21
Other   |            | 0.09691    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5838.00 ave        5838 max        5838 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:      281222.0 ave      281222 max      281222 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281222
Ave neighs/atom = 70.305500
Neighbor list builds = 3
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 = 313.333464127703, Press = 8.95924874100194
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
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -7828.6996   -7828.6996   -7992.4525   -7992.4525     316.7911     316.7911    124538.61    124538.61      -148.07      -148.07 
    9000   -7832.1383   -7832.1383   -7995.2945   -7995.2945    315.63683    315.63683    124608.66    124608.66   -548.05887   -548.05887 
Loop time of 311.978 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.277 ns/day, 86.661 hours/ns, 3.205 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    | 310.93     | 310.93     | 310.93     |   0.0 | 99.67
Neigh   | 0.14015    | 0.14015    | 0.14015    |   0.0 |  0.04
Comm    | 0.14722    | 0.14722    | 0.14722    |   0.0 |  0.05
Output  | 0.00017768 | 0.00017768 | 0.00017768 |   0.0 |  0.00
Modify  | 0.66027    | 0.66027    | 0.66027    |   0.0 |  0.21
Other   |            | 0.09583    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5837.00 ave        5837 max        5837 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:      281764.0 ave      281764 max      281764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281764
Ave neighs/atom = 70.441000
Neighbor list builds = 3
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 = 313.259900719707, Press = 3.23363651841127
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
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -7832.1383   -7832.1383   -7995.2945   -7995.2945    315.63683    315.63683    124608.66    124608.66   -548.05887   -548.05887 
   10000   -7826.4449   -7826.4449   -7989.8366   -7989.8366     316.0923     316.0923    124700.74    124700.74   -573.19703   -573.19703 
Loop time of 311.797 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.277 ns/day, 86.610 hours/ns, 3.207 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    | 310.75     | 310.75     | 310.75     |   0.0 | 99.66
Neigh   | 0.14021    | 0.14021    | 0.14021    |   0.0 |  0.04
Comm    | 0.14754    | 0.14754    | 0.14754    |   0.0 |  0.05
Output  | 0.00017571 | 0.00017571 | 0.00017571 |   0.0 |  0.00
Modify  | 0.66392    | 0.66392    | 0.66392    |   0.0 |  0.21
Other   |            | 0.09482    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5840.00 ave        5840 max        5840 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:      280392.0 ave      280392 max      280392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 280392
Ave neighs/atom = 70.098000
Neighbor list builds = 3
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 = 313.318096201204, Press = 0.545879864290119
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
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -7826.4449   -7826.4449   -7989.8366   -7989.8366     316.0923     316.0923    124700.74    124700.74   -573.19703   -573.19703 
   11000   -7828.5362   -7828.5362   -7994.3566   -7994.3566    320.79084    320.79084    124400.08    124400.08    238.98072    238.98072 
Loop time of 312.005 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.277 ns/day, 86.668 hours/ns, 3.205 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    | 310.91     | 310.91     | 310.91     |   0.0 | 99.65
Neigh   | 0.18704    | 0.18704    | 0.18704    |   0.0 |  0.06
Comm    | 0.14904    | 0.14904    | 0.14904    |   0.0 |  0.05
Output  | 0.00017569 | 0.00017569 | 0.00017569 |   0.0 |  0.00
Modify  | 0.66532    | 0.66532    | 0.66532    |   0.0 |  0.21
Other   |            | 0.09497    |            |       |  0.03

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:      281086.0 ave      281086 max      281086 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281086
Ave neighs/atom = 70.271500
Neighbor list builds = 4
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 = 313.665148885328, Press = -0.464289110897305
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
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -7828.5362   -7828.5362   -7994.3566   -7994.3566    320.79084    320.79084    124400.08    124400.08    238.98072    238.98072 
   12000   -7831.3214   -7831.3214   -7990.4134   -7990.4134    307.77437    307.77437    124426.54    124426.54    400.27135    400.27135 
Loop time of 327.483 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.264 ns/day, 90.968 hours/ns, 3.054 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    | 326.33     | 326.33     | 326.33     |   0.0 | 99.65
Neigh   | 0.19529    | 0.19529    | 0.19529    |   0.0 |  0.06
Comm    | 0.15557    | 0.15557    | 0.15557    |   0.0 |  0.05
Output  | 0.00017533 | 0.00017533 | 0.00017533 |   0.0 |  0.00
Modify  | 0.70455    | 0.70455    | 0.70455    |   0.0 |  0.22
Other   |            | 0.09733    |            |       |  0.03

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:      281176.0 ave      281176 max      281176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281176
Ave neighs/atom = 70.294000
Neighbor list builds = 4
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 = 313.584470566146, Press = -0.282044713762605
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
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -7831.3214   -7831.3214   -7990.4134   -7990.4134    307.77437    307.77437    124426.54    124426.54    400.27135    400.27135 
   13000   -7828.1412   -7828.1412   -7988.0092   -7988.0092     309.2754     309.2754    124431.47    124431.47    524.62526    524.62526 
Loop time of 312.611 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.276 ns/day, 86.836 hours/ns, 3.199 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    | 311.56     | 311.56     | 311.56     |   0.0 | 99.67
Neigh   | 0.14036    | 0.14036    | 0.14036    |   0.0 |  0.04
Comm    | 0.14871    | 0.14871    | 0.14871    |   0.0 |  0.05
Output  | 0.00017743 | 0.00017743 | 0.00017743 |   0.0 |  0.00
Modify  | 0.66315    | 0.66315    | 0.66315    |   0.0 |  0.21
Other   |            | 0.09441    |            |       |  0.03

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:      280526.0 ave      280526 max      280526 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 280526
Ave neighs/atom = 70.131500
Neighbor list builds = 3
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 = 313.626660456042, Press = 2.26011817673156
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
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -7828.1412   -7828.1412   -7988.0092   -7988.0092     309.2754     309.2754    124431.47    124431.47    524.62526    524.62526 
   14000   -7826.3973   -7826.3973   -7990.9195   -7990.9195     318.2793     318.2793    124438.73    124438.73    370.92126    370.92126 
Loop time of 313.218 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.276 ns/day, 87.005 hours/ns, 3.193 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    | 312.18     | 312.18     | 312.18     |   0.0 | 99.67
Neigh   | 0.14105    | 0.14105    | 0.14105    |   0.0 |  0.05
Comm    | 0.14961    | 0.14961    | 0.14961    |   0.0 |  0.05
Output  | 0.00022844 | 0.00022844 | 0.00022844 |   0.0 |  0.00
Modify  | 0.65952    | 0.65952    | 0.65952    |   0.0 |  0.21
Other   |            | 0.09247    |            |       |  0.03

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:      282136.0 ave      282136 max      282136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282136
Ave neighs/atom = 70.534000
Neighbor list builds = 3
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 = 313.510715769921, Press = 3.72297416133897
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
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -7826.3973   -7826.3973   -7990.9195   -7990.9195     318.2793     318.2793    124438.73    124438.73    370.92126    370.92126 
   15000   -7831.0568   -7831.0568   -7992.2472   -7992.2472    311.83389    311.83389    124517.53    124517.53   -44.183819   -44.183819 
Loop time of 313.728 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.275 ns/day, 87.147 hours/ns, 3.187 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    | 312.63     | 312.63     | 312.63     |   0.0 | 99.65
Neigh   | 0.18789    | 0.18789    | 0.18789    |   0.0 |  0.06
Comm    | 0.14956    | 0.14956    | 0.14956    |   0.0 |  0.05
Output  | 0.00017581 | 0.00017581 | 0.00017581 |   0.0 |  0.00
Modify  | 0.663      | 0.663      | 0.663      |   0.0 |  0.21
Other   |            | 0.09323    |            |       |  0.03

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:      281214.0 ave      281214 max      281214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281214
Ave neighs/atom = 70.303500
Neighbor list builds = 4
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 = 313.55803849788, Press = 2.70566076151598
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
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -7831.0568   -7831.0568   -7992.2472   -7992.2472    311.83389    311.83389    124517.53    124517.53   -44.183819   -44.183819 
   16000   -7831.2612   -7831.2612   -7991.9763   -7991.9763    310.91424    310.91424    124572.34    124572.34   -232.82459   -232.82459 
Loop time of 311.998 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.277 ns/day, 86.666 hours/ns, 3.205 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    | 310.95     | 310.95     | 310.95     |   0.0 | 99.66
Neigh   | 0.14026    | 0.14026    | 0.14026    |   0.0 |  0.04
Comm    | 0.14741    | 0.14741    | 0.14741    |   0.0 |  0.05
Output  | 0.00017654 | 0.00017654 | 0.00017654 |   0.0 |  0.00
Modify  | 0.66172    | 0.66172    | 0.66172    |   0.0 |  0.21
Other   |            | 0.09563    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5837.00 ave        5837 max        5837 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:      280754.0 ave      280754 max      280754 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 280754
Ave neighs/atom = 70.188500
Neighbor list builds = 3
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 = 313.50589864567, Press = -0.0620484631477544
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
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -7831.2612   -7831.2612   -7991.9763   -7991.9763    310.91424    310.91424    124572.34    124572.34   -232.82459   -232.82459 
   17000   -7830.9811   -7830.9811   -7992.6964   -7992.6964    312.84925    312.84925    124607.81    124607.81   -439.87204   -439.87204 
Loop time of 312.34 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.277 ns/day, 86.761 hours/ns, 3.202 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    | 311.29     | 311.29     | 311.29     |   0.0 | 99.67
Neigh   | 0.14059    | 0.14059    | 0.14059    |   0.0 |  0.05
Comm    | 0.14649    | 0.14649    | 0.14649    |   0.0 |  0.05
Output  | 0.00022937 | 0.00022937 | 0.00022937 |   0.0 |  0.00
Modify  | 0.66267    | 0.66267    | 0.66267    |   0.0 |  0.21
Other   |            | 0.09606    |            |       |  0.03

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:      281498.0 ave      281498 max      281498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281498
Ave neighs/atom = 70.374500
Neighbor list builds = 3
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 = 313.439205910992, Press = 0.860859627570345
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
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -7830.9811   -7830.9811   -7992.6964   -7992.6964    312.84925    312.84925    124607.81    124607.81   -439.87204   -439.87204 
   18000   -7829.0865   -7829.0865   -7990.9313   -7990.9313    313.09987    313.09987    124549.02    124549.02   -94.599358   -94.599358 
Loop time of 315.304 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.274 ns/day, 87.584 hours/ns, 3.172 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    | 314.25     | 314.25     | 314.25     |   0.0 | 99.67
Neigh   | 0.14027    | 0.14027    | 0.14027    |   0.0 |  0.04
Comm    | 0.14704    | 0.14704    | 0.14704    |   0.0 |  0.05
Output  | 0.00028226 | 0.00028226 | 0.00028226 |   0.0 |  0.00
Modify  | 0.67155    | 0.67155    | 0.67155    |   0.0 |  0.21
Other   |            | 0.09668    |            |       |  0.03

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:      280550.0 ave      280550 max      280550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 280550
Ave neighs/atom = 70.137500
Neighbor list builds = 3
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 = 313.370807104006, Press = 0.50836471551215
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
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -7829.0865   -7829.0865   -7990.9313   -7990.9313    313.09987    313.09987    124549.02    124549.02   -94.599358   -94.599358 
   19000   -7828.4291   -7828.4291   -7989.1508   -7989.1508      310.927      310.927    124648.74    124648.74   -352.31895   -352.31895 
Loop time of 360.222 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.240 ns/day, 100.062 hours/ns, 2.776 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    | 358.93     | 358.93     | 358.93     |   0.0 | 99.64
Neigh   | 0.20406    | 0.20406    | 0.20406    |   0.0 |  0.06
Comm    | 0.16983    | 0.16983    | 0.16983    |   0.0 |  0.05
Output  | 0.00024386 | 0.00024386 | 0.00024386 |   0.0 |  0.00
Modify  | 0.81719    | 0.81719    | 0.81719    |   0.0 |  0.23
Other   |            | 0.1038     |            |       |  0.03

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:      280790.0 ave      280790 max      280790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 280790
Ave neighs/atom = 70.197500
Neighbor list builds = 4
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 = 313.340855404336, Press = -0.875085582789503
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
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -7828.4291   -7828.4291   -7989.1508   -7989.1508      310.927      310.927    124648.74    124648.74   -352.31895   -352.31895 
   20000   -7826.0879   -7826.0879   -7989.4338   -7989.4338    316.00367    316.00367    124431.97    124431.97    455.72803    455.72803 
Loop time of 337.538 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.256 ns/day, 93.760 hours/ns, 2.963 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    | 336.36     | 336.36     | 336.36     |   0.0 | 99.65
Neigh   | 0.19205    | 0.19205    | 0.19205    |   0.0 |  0.06
Comm    | 0.15961    | 0.15961    | 0.15961    |   0.0 |  0.05
Output  | 0.00022033 | 0.00022033 | 0.00022033 |   0.0 |  0.00
Modify  | 0.73126    | 0.73126    | 0.73126    |   0.0 |  0.22
Other   |            | 0.09901    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5839.00 ave        5839 max        5839 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:      280104.0 ave      280104 max      280104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 280104
Ave neighs/atom = 70.026000
Neighbor list builds = 4
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 = 313.178433411395, Press = -0.830331707121556
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
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -7826.0879   -7826.0879   -7989.4338   -7989.4338    316.00367    316.00367    124431.97    124431.97    455.72803    455.72803 
   21000   -7827.5842   -7827.5842   -7988.6372   -7988.6372    311.56811    311.56811    124418.94    124418.94    528.58779    528.58779 
Loop time of 329.149 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.262 ns/day, 91.430 hours/ns, 3.038 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    | 328.03     | 328.03     | 328.03     |   0.0 | 99.66
Neigh   | 0.14484    | 0.14484    | 0.14484    |   0.0 |  0.04
Comm    | 0.15639    | 0.15639    | 0.15639    |   0.0 |  0.05
Output  | 0.00017494 | 0.00017494 | 0.00017494 |   0.0 |  0.00
Modify  | 0.71803    | 0.71803    | 0.71803    |   0.0 |  0.22
Other   |            | 0.09941    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5831.00 ave        5831 max        5831 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:      280632.0 ave      280632 max      280632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 280632
Ave neighs/atom = 70.158000
Neighbor list builds = 3
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
124534.261719048

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0