# 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 4.9497474655508995*${_u_distance}
variable latticeconst_converted equal 4.9497474655508995*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.9497474655509
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 = 0.001 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_LeeShimBaskes_2003_Pb__MO_019208265157_000
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 121268.812771005    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 121268.812771005/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 121268.812771005/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 121268.812771005/(1*1*${_u_distance})
variable      V0_metal equal 121268.812771005/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 121268.812771005*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 121268.812771005 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_019208265157_000#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 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    1425.7345    1425.7345 
    1000   -7810.8199   -7810.8199    -7982.425    -7982.425    331.98175    331.98175    124574.13    124574.13    284.04577    284.04577 
Loop time of 106.208 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.813 ns/day, 29.502 hours/ns, 9.415 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    | 105.75     | 105.75     | 105.75     |   0.0 | 99.56
Neigh   | 0.057206   | 0.057206   | 0.057206   |   0.0 |  0.05
Comm    | 0.050382   | 0.050382   | 0.050382   |   0.0 |  0.05
Output  | 0.00031074 | 0.00031074 | 0.00031074 |   0.0 |  0.00
Modify  | 0.30627    | 0.30627    | 0.30627    |   0.0 |  0.29
Other   |            | 0.048      |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4964.00 ave        4964 max        4964 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:      218876.0 ave      218876 max      218876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218876
Ave neighs/atom = 54.719000
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 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    284.04577    284.04577 
    2000   -7825.5097   -7825.5097   -7986.9647   -7986.9647    312.34556    312.34556    124655.27    124655.27   -253.88873   -253.88873 
Loop time of 103.867 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.832 ns/day, 28.852 hours/ns, 9.628 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    | 103.42     | 103.42     | 103.42     |   0.0 | 99.57
Neigh   | 0.057137   | 0.057137   | 0.057137   |   0.0 |  0.06
Comm    | 0.046468   | 0.046468   | 0.046468   |   0.0 |  0.04
Output  | 0.00015177 | 0.00015177 | 0.00015177 |   0.0 |  0.00
Modify  | 0.29702    | 0.29702    | 0.29702    |   0.0 |  0.29
Other   |            | 0.04488    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4842.00 ave        4842 max        4842 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:      218274.0 ave      218274 max      218274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218274
Ave neighs/atom = 54.568500
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 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   -46.804273   -46.804273 
Loop time of 103.904 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.832 ns/day, 28.862 hours/ns, 9.624 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    | 103.46     | 103.46     | 103.46     |   0.0 | 99.58
Neigh   | 0.05702    | 0.05702    | 0.05702    |   0.0 |  0.05
Comm    | 0.046081   | 0.046081   | 0.046081   |   0.0 |  0.04
Output  | 0.00013145 | 0.00013145 | 0.00013145 |   0.0 |  0.00
Modify  | 0.29421    | 0.29421    | 0.29421    |   0.0 |  0.28
Other   |            | 0.04292    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4831.00 ave        4831 max        4831 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:      218102.0 ave      218102 max      218102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218102
Ave neighs/atom = 54.525500
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 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   -46.804273   -46.804273 
    4000     -7827.53     -7827.53   -7986.7672   -7986.7672    308.05505    308.05505    124578.87    124578.87    92.801544    92.801544 
Loop time of 104.106 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.830 ns/day, 28.918 hours/ns, 9.606 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    | 103.66     | 103.66     | 103.66     |   0.0 | 99.57
Neigh   | 0.056864   | 0.056864   | 0.056864   |   0.0 |  0.05
Comm    | 0.046489   | 0.046489   | 0.046489   |   0.0 |  0.04
Output  | 0.00012736 | 0.00012736 | 0.00012736 |   0.0 |  0.00
Modify  | 0.29606    | 0.29606    | 0.29606    |   0.0 |  0.28
Other   |            | 0.04325    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4857.00 ave        4857 max        4857 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:      218244.0 ave      218244 max      218244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218244
Ave neighs/atom = 54.561000
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 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    92.801544    92.801544 
    5000   -7820.5865   -7820.5865   -7986.9578   -7986.9578    321.85657    321.85657     124525.2     124525.2    328.51406    328.51406 
Loop time of 103.603 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.834 ns/day, 28.779 hours/ns, 9.652 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    | 103.16     | 103.16     | 103.16     |   0.0 | 99.57
Neigh   | 0.056785   | 0.056785   | 0.056785   |   0.0 |  0.05
Comm    | 0.045574   | 0.045574   | 0.045574   |   0.0 |  0.04
Output  | 0.00010307 | 0.00010307 | 0.00010307 |   0.0 |  0.00
Modify  | 0.2965     | 0.2965     | 0.2965     |   0.0 |  0.29
Other   |            | 0.04331    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4768.00 ave        4768 max        4768 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:      218144.0 ave      218144 max      218144 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218144
Ave neighs/atom = 54.536000
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 = 320.132398033597, Press = 135.936852028747
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 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    328.51406    328.51406 
    6000   -7831.3694   -7831.3694   -7993.5584   -7993.5584    313.76556    313.76556    124500.58    124500.58   -50.836977   -50.836977 
Loop time of 104.266 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.829 ns/day, 28.963 hours/ns, 9.591 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    | 103.81     | 103.81     | 103.81     |   0.0 | 99.56
Neigh   | 0.056993   | 0.056993   | 0.056993   |   0.0 |  0.05
Comm    | 0.046777   | 0.046777   | 0.046777   |   0.0 |  0.04
Output  | 0.00010256 | 0.00010256 | 0.00010256 |   0.0 |  0.00
Modify  | 0.30854    | 0.30854    | 0.30854    |   0.0 |  0.30
Other   |            | 0.04525    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4865.00 ave        4865 max        4865 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:      217986.0 ave      217986 max      217986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217986
Ave neighs/atom = 54.496500
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 = 313.849902736784, Press = 9.39010474020995
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 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   -50.836977   -50.836977 
    7000   -7829.6005   -7829.6005   -7990.8683   -7990.8683    311.98337    311.98337    124573.52    124573.52   -192.29302   -192.29302 
Loop time of 104.097 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.830 ns/day, 28.916 hours/ns, 9.606 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    | 103.61     | 103.61     | 103.61     |   0.0 | 99.53
Neigh   | 0.077036   | 0.077036   | 0.077036   |   0.0 |  0.07
Comm    | 0.047862   | 0.047862   | 0.047862   |   0.0 |  0.05
Output  | 9.9667e-05 | 9.9667e-05 | 9.9667e-05 |   0.0 |  0.00
Modify  | 0.3126     | 0.3126     | 0.3126     |   0.0 |  0.30
Other   |            | 0.04756    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4762.00 ave        4762 max        4762 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:      218280.0 ave      218280 max      218280 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218280
Ave neighs/atom = 54.570000
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 = 313.317146123319, Press = 4.21507154968553
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 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   -192.29302   -192.29302 
    8000   -7828.6996   -7828.6996   -7992.4525   -7992.4525     316.7911     316.7911    124538.61    124538.61   -148.06983   -148.06983 
Loop time of 103.68 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.833 ns/day, 28.800 hours/ns, 9.645 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    | 103.22     | 103.22     | 103.22     |   0.0 | 99.56
Neigh   | 0.056585   | 0.056585   | 0.056585   |   0.0 |  0.05
Comm    | 0.046739   | 0.046739   | 0.046739   |   0.0 |  0.05
Output  | 0.00010192 | 0.00010192 | 0.00010192 |   0.0 |  0.00
Modify  | 0.30773    | 0.30773    | 0.30773    |   0.0 |  0.30
Other   |            | 0.04488    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4861.00 ave        4861 max        4861 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:      218016.0 ave      218016 max      218016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218016
Ave neighs/atom = 54.504000
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 = 313.333464153478, Press = 8.95925059905396
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 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   -148.06983   -148.06983 
    9000   -7832.1383   -7832.1383   -7995.2945   -7995.2945    315.63684    315.63684    124608.66    124608.66   -548.05902   -548.05902 
Loop time of 103.748 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.833 ns/day, 28.819 hours/ns, 9.639 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    | 103.29     | 103.29     | 103.29     |   0.0 | 99.56
Neigh   | 0.056945   | 0.056945   | 0.056945   |   0.0 |  0.05
Comm    | 0.04631    | 0.04631    | 0.04631    |   0.0 |  0.04
Output  | 0.00010143 | 0.00010143 | 0.00010143 |   0.0 |  0.00
Modify  | 0.30539    | 0.30539    | 0.30539    |   0.0 |  0.29
Other   |            | 0.04434    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4827.00 ave        4827 max        4827 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:      218126.0 ave      218126 max      218126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218126
Ave neighs/atom = 54.531500
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 = 313.259900694964, Press = 3.23363497539981
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 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    315.63684    315.63684    124608.66    124608.66   -548.05902   -548.05902 
   10000   -7826.4449   -7826.4449   -7989.8366   -7989.8366    316.09231    316.09231    124700.74    124700.74   -573.19733   -573.19733 
Loop time of 103.398 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.836 ns/day, 28.722 hours/ns, 9.671 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    | 102.94     | 102.94     | 102.94     |   0.0 | 99.55
Neigh   | 0.057391   | 0.057391   | 0.057391   |   0.0 |  0.06
Comm    | 0.045873   | 0.045873   | 0.045873   |   0.0 |  0.04
Output  | 0.00010116 | 0.00010116 | 0.00010116 |   0.0 |  0.00
Modify  | 0.31049    | 0.31049    | 0.31049    |   0.0 |  0.30
Other   |            | 0.04739    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4881.00 ave        4881 max        4881 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:      217990.0 ave      217990 max      217990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217990
Ave neighs/atom = 54.497500
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 = 313.318096927139, Press = 0.545886149589785
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 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    316.09231    316.09231    124700.74    124700.74   -573.19733   -573.19733 
   11000   -7828.5363   -7828.5363   -7994.3567   -7994.3567    320.79086    320.79086    124400.08    124400.08      238.983      238.983 
Loop time of 103.239 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.837 ns/day, 28.677 hours/ns, 9.686 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    | 102.77     | 102.77     | 102.77     |   0.0 | 99.54
Neigh   | 0.075281   | 0.075281   | 0.075281   |   0.0 |  0.07
Comm    | 0.046152   | 0.046152   | 0.046152   |   0.0 |  0.04
Output  | 0.00023205 | 0.00023205 | 0.00023205 |   0.0 |  0.00
Modify  | 0.30625    | 0.30625    | 0.30625    |   0.0 |  0.30
Other   |            | 0.04532    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4845.00 ave        4845 max        4845 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:      217960.0 ave      217960 max      217960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217960
Ave neighs/atom = 54.490000
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 = 313.665149062455, Press = -0.464291435760225
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -7828.5363   -7828.5363   -7994.3567   -7994.3567    320.79086    320.79086    124400.08    124400.08      238.983      238.983 
   12000   -7831.3215   -7831.3215   -7990.4136   -7990.4136    307.77435    307.77435    124426.53    124426.53    400.27693    400.27693 
Loop time of 103.295 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.836 ns/day, 28.693 hours/ns, 9.681 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    | 102.82     | 102.82     | 102.82     |   0.0 | 99.54
Neigh   | 0.075471   | 0.075471   | 0.075471   |   0.0 |  0.07
Comm    | 0.045546   | 0.045546   | 0.045546   |   0.0 |  0.04
Output  | 0.00010068 | 0.00010068 | 0.00010068 |   0.0 |  0.00
Modify  | 0.30649    | 0.30649    | 0.30649    |   0.0 |  0.30
Other   |            | 0.0452     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4815.00 ave        4815 max        4815 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:      218074.0 ave      218074 max      218074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218074
Ave neighs/atom = 54.518500
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 = 313.584465691251, Press = -0.282039363361429
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -7831.3215   -7831.3215   -7990.4136   -7990.4136    307.77435    307.77435    124426.53    124426.53    400.27693    400.27693 
   13000   -7828.1422   -7828.1422    -7988.009    -7988.009    309.27324    309.27324    124431.47    124431.47    524.61602    524.61602 
Loop time of 103.391 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.836 ns/day, 28.720 hours/ns, 9.672 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    | 102.93     | 102.93     | 102.93     |   0.0 | 99.55
Neigh   | 0.056276   | 0.056276   | 0.056276   |   0.0 |  0.05
Comm    | 0.046694   | 0.046694   | 0.046694   |   0.0 |  0.05
Output  | 0.00025286 | 0.00025286 | 0.00025286 |   0.0 |  0.00
Modify  | 0.30982    | 0.30982    | 0.30982    |   0.0 |  0.30
Other   |            | 0.04747    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4875.00 ave        4875 max        4875 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:      218070.0 ave      218070 max      218070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218070
Ave neighs/atom = 54.517500
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 = 313.626689464191, Press = 2.25993061000753
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -7828.1422   -7828.1422    -7988.009    -7988.009    309.27324    309.27324    124431.47    124431.47    524.61602    524.61602 
   14000   -7826.4044   -7826.4044   -7990.9215   -7990.9215    318.26955    318.26955    124438.71    124438.71    370.81789    370.81789 
Loop time of 102.467 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.843 ns/day, 28.463 hours/ns, 9.759 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    | 102.02     | 102.02     | 102.02     |   0.0 | 99.56
Neigh   | 0.056197   | 0.056197   | 0.056197   |   0.0 |  0.05
Comm    | 0.045512   | 0.045512   | 0.045512   |   0.0 |  0.04
Output  | 0.00012869 | 0.00012869 | 0.00012869 |   0.0 |  0.00
Modify  | 0.30492    | 0.30492    | 0.30492    |   0.0 |  0.30
Other   |            | 0.045      |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4849.00 ave        4849 max        4849 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:      218222.0 ave      218222 max      218222 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218222
Ave neighs/atom = 54.555500
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 = 313.510516589496, Press = 3.72287689263203
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -7826.4044   -7826.4044   -7990.9215   -7990.9215    318.26955    318.26955    124438.71    124438.71    370.81789    370.81789 
   15000    -7831.029    -7831.029   -7992.2317   -7992.2317    311.85753    311.85753    124517.91    124517.91   -44.349311   -44.349311 
Loop time of 101.622 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.850 ns/day, 28.228 hours/ns, 9.840 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    | 101.16     | 101.16     | 101.16     |   0.0 | 99.55
Neigh   | 0.073872   | 0.073872   | 0.073872   |   0.0 |  0.07
Comm    | 0.0445     | 0.0445     | 0.0445     |   0.0 |  0.04
Output  | 0.00019312 | 0.00019312 | 0.00019312 |   0.0 |  0.00
Modify  | 0.29844    | 0.29844    | 0.29844    |   0.0 |  0.29
Other   |            | 0.04161    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4925.00 ave        4925 max        4925 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:      218146.0 ave      218146 max      218146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218146
Ave neighs/atom = 54.536500
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 = 313.558873607015, Press = 2.70423915420425
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.229 | 4.229 | 4.229 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -7831.029    -7831.029   -7992.2317   -7992.2317    311.85753    311.85753    124517.91    124517.91   -44.349311   -44.349311 
   16000   -7831.0432   -7831.0432   -7991.6658   -7991.6658    310.73532    310.73532    124578.18    124578.18   -235.18963   -235.18963 
Loop time of 101.129 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.854 ns/day, 28.091 hours/ns, 9.888 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    | 100.69     | 100.69     | 100.69     |   0.0 | 99.57
Neigh   | 0.055303   | 0.055303   | 0.055303   |   0.0 |  0.05
Comm    | 0.044377   | 0.044377   | 0.044377   |   0.0 |  0.04
Output  | 9.7526e-05 | 9.7526e-05 | 9.7526e-05 |   0.0 |  0.00
Modify  | 0.2938     | 0.2938     | 0.2938     |   0.0 |  0.29
Other   |            | 0.04042    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4812.00 ave        4812 max        4812 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:      218082.0 ave      218082 max      218082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218082
Ave neighs/atom = 54.520500
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 = 313.503131978811, Press = -0.0722027766762552
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -7831.0432   -7831.0432   -7991.6658   -7991.6658    310.73532    310.73532    124578.18    124578.18   -235.18963   -235.18963 
   17000   -7831.5496   -7831.5496   -7992.8748   -7992.8748    312.09464    312.09464    124603.33    124603.33   -439.04135   -439.04135 
Loop time of 101.208 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.854 ns/day, 28.113 hours/ns, 9.881 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    | 100.77     | 100.77     | 100.77     |   0.0 | 99.57
Neigh   | 0.055712   | 0.055712   | 0.055712   |   0.0 |  0.06
Comm    | 0.043718   | 0.043718   | 0.043718   |   0.0 |  0.04
Output  | 0.00010212 | 0.00010212 | 0.00010212 |   0.0 |  0.00
Modify  | 0.29509    | 0.29509    | 0.29509    |   0.0 |  0.29
Other   |            | 0.04052    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4818.00 ave        4818 max        4818 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:      218082.0 ave      218082 max      218082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218082
Ave neighs/atom = 54.520500
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 = 313.441647750824, Press = 0.862796499123469
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -7831.5496   -7831.5496   -7992.8748   -7992.8748    312.09464    312.09464    124603.33    124603.33   -439.04135   -439.04135 
   18000   -7828.8652   -7828.8652   -7991.2877   -7991.2877    314.21719    314.21719     124554.9     124554.9   -124.40435   -124.40435 
Loop time of 101.286 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.853 ns/day, 28.135 hours/ns, 9.873 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    | 100.85     | 100.85     | 100.85     |   0.0 | 99.57
Neigh   | 0.055633   | 0.055633   | 0.055633   |   0.0 |  0.05
Comm    | 0.04454    | 0.04454    | 0.04454    |   0.0 |  0.04
Output  | 0.00010127 | 0.00010127 | 0.00010127 |   0.0 |  0.00
Modify  | 0.29435    | 0.29435    | 0.29435    |   0.0 |  0.29
Other   |            | 0.04016    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4867.00 ave        4867 max        4867 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:      218196.0 ave      218196 max      218196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218196
Ave neighs/atom = 54.549000
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 = 313.43470441549, Press = 0.636839198631866
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -7828.8652   -7828.8652   -7991.2877   -7991.2877    314.21719    314.21719     124554.9     124554.9   -124.40435   -124.40435 
   19000   -7829.5591   -7829.5591   -7989.1031   -7989.1031    308.64881    308.64881    124647.15    124647.15    -348.4386    -348.4386 
Loop time of 101.295 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.853 ns/day, 28.137 hours/ns, 9.872 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    | 100.84     | 100.84     | 100.84     |   0.0 | 99.55
Neigh   | 0.074192   | 0.074192   | 0.074192   |   0.0 |  0.07
Comm    | 0.044044   | 0.044044   | 0.044044   |   0.0 |  0.04
Output  | 0.00010453 | 0.00010453 | 0.00010453 |   0.0 |  0.00
Modify  | 0.2941     | 0.2941     | 0.2941     |   0.0 |  0.29
Other   |            | 0.03987    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4752.00 ave        4752 max        4752 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:      218180.0 ave      218180 max      218180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218180
Ave neighs/atom = 54.545000
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 = 313.393388082562, Press = -0.980248271926072
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -7829.5591   -7829.5591   -7989.1031   -7989.1031    308.64881    308.64881    124647.15    124647.15    -348.4386    -348.4386 
   20000   -7828.1421   -7828.1421   -7990.0025   -7990.0025    313.13002    313.13002    124407.44    124407.44    503.20113    503.20113 
Loop time of 101.425 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.852 ns/day, 28.174 hours/ns, 9.860 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    | 100.97     | 100.97     | 100.97     |   0.0 | 99.55
Neigh   | 0.073976   | 0.073976   | 0.073976   |   0.0 |  0.07
Comm    | 0.044898   | 0.044898   | 0.044898   |   0.0 |  0.04
Output  | 0.00010077 | 0.00010077 | 0.00010077 |   0.0 |  0.00
Modify  | 0.29576    | 0.29576    | 0.29576    |   0.0 |  0.29
Other   |            | 0.04016    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4813.00 ave        4813 max        4813 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:      218160.0 ave      218160 max      218160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218160
Ave neighs/atom = 54.540000
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 = 313.29062268774, Press = -0.852571772716012
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.229 | 4.229 | 4.229 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -7828.1421   -7828.1421   -7990.0025   -7990.0025    313.13002    313.13002    124407.44    124407.44    503.20113    503.20113 
   21000   -7829.9161   -7829.9161   -7990.3992   -7990.3992    310.46549    310.46549     124376.7     124376.7    558.48026    558.48026 
Loop time of 100.901 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.856 ns/day, 28.028 hours/ns, 9.911 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    | 100.47     | 100.47     | 100.47     |   0.0 | 99.57
Neigh   | 0.055479   | 0.055479   | 0.055479   |   0.0 |  0.05
Comm    | 0.04405    | 0.04405    | 0.04405    |   0.0 |  0.04
Output  | 0.00010235 | 0.00010235 | 0.00010235 |   0.0 |  0.00
Modify  | 0.29397    | 0.29397    | 0.29397    |   0.0 |  0.29
Other   |            | 0.04015    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4784.00 ave        4784 max        4784 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:      218366.0 ave      218366 max      218366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218366
Ave neighs/atom = 54.591500
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
124534.933382665

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0