# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.324999988079071*${_u_distance}
variable latticeconst_converted equal 3.324999988079071*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.32499998807907
Lattice spacing in x,y,z = 3.3250000 3.3250000 3.3250000
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 (33.250000 33.250000 33.250000)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (33.250000 33.250000 33.250000)
  create_atoms CPU = 0.006 seconds

variable mass_converted equal 12.0107*${_u_mass}
variable mass_converted equal 12.0107*1

kim_interactions C

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

kim interactions C
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_NouranianTschoppGwaltney_2014_CH__MO_354152387712_001
pair_coeff * * C
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 12.0107

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 36759.95272962    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36759.95272962/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36759.95272962/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 36759.95272962/(1*1*${_u_distance})
variable      V0_metal equal 36759.95272962/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 36759.95272962*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 36759.95272962 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_354152387712_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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -58636.218   -58636.218       -58960       -58960       313.15       313.15    36759.953    36759.953    9408.0488    9408.0488 
    1000   -58302.132   -58302.132   -58640.796   -58640.796     327.5433     327.5433    37428.596    37428.596   -3562.2764   -3562.2764 
Loop time of 307.818 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.281 ns/day, 85.505 hours/ns, 3.249 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    | 305.8      | 305.8      | 305.8      |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.32656    | 0.32656    | 0.32656    |   0.0 |  0.11
Output  | 0.00038816 | 0.00038816 | 0.00038816 |   0.0 |  0.00
Modify  | 1.5087     | 1.5087     | 1.5087     |   0.0 |  0.49
Other   |            | 0.1824     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:      976000.0 ave      976000 max      976000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 976000
Ave neighs/atom = 122.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -58302.132   -58302.132   -58640.796   -58640.796     327.5433     327.5433    37428.596    37428.596   -3562.2764   -3562.2764 
    2000   -58330.522   -58330.522   -58646.592   -58646.592    305.69061    305.69061    37365.848    37365.848    1389.0992    1389.0992 
Loop time of 307.78 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.281 ns/day, 85.495 hours/ns, 3.249 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    | 305.67     | 305.67     | 305.67     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30331    | 0.30331    | 0.30331    |   0.0 |  0.10
Output  | 0.00030991 | 0.00030991 | 0.00030991 |   0.0 |  0.00
Modify  | 1.6185     | 1.6185     | 1.6185     |   0.0 |  0.53
Other   |            | 0.1876     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9344.00 ave        9344 max        9344 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:      917988.0 ave      917988 max      917988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 917988
Ave neighs/atom = 114.74850
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.751 | 9.751 | 9.751 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -58330.522   -58330.522   -58646.592   -58646.592    305.69061    305.69061    37365.848    37365.848    1389.0992    1389.0992 
    3000   -58323.412   -58323.412   -58645.797   -58645.797    311.79867    311.79867    37381.728    37381.728   -174.06029   -174.06029 
Loop time of 290.426 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.297 ns/day, 80.674 hours/ns, 3.443 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 288.44     | 288.44     | 288.44     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2972     | 0.2972     | 0.2972     |   0.0 |  0.10
Output  | 0.0002649  | 0.0002649  | 0.0002649  |   0.0 |  0.00
Modify  | 1.5106     | 1.5106     | 1.5106     |   0.0 |  0.52
Other   |            | 0.1794     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9474.00 ave        9474 max        9474 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:      919416.0 ave      919416 max      919416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 919416
Ave neighs/atom = 114.92700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -58323.412   -58323.412   -58645.797   -58645.797    311.79867    311.79867    37381.728    37381.728   -174.06029   -174.06029 
    4000   -58318.132   -58318.132   -58643.262   -58643.262    314.45376    314.45376    37376.738    37376.738    737.68046    737.68046 
Loop time of 288.653 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.299 ns/day, 80.181 hours/ns, 3.464 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    | 286.71     | 286.71     | 286.71     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28985    | 0.28985    | 0.28985    |   0.0 |  0.10
Output  | 0.00030586 | 0.00030586 | 0.00030586 |   0.0 |  0.00
Modify  | 1.4775     | 1.4775     | 1.4775     |   0.0 |  0.51
Other   |            | 0.1757     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9437.00 ave        9437 max        9437 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:      919856.0 ave      919856 max      919856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 919856
Ave neighs/atom = 114.98200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -58318.132   -58318.132   -58643.262   -58643.262    314.45376    314.45376    37376.738    37376.738    737.68046    737.68046 
    5000   -58329.091   -58329.091   -58651.923   -58651.923    312.23083    312.23083     37358.06     37358.06    1270.4376    1270.4376 
Loop time of 292.704 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.295 ns/day, 81.307 hours/ns, 3.416 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    | 290.79     | 290.79     | 290.79     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28263    | 0.28263    | 0.28263    |   0.0 |  0.10
Output  | 0.00022683 | 0.00022683 | 0.00022683 |   0.0 |  0.00
Modify  | 1.4557     | 1.4557     | 1.4557     |   0.0 |  0.50
Other   |            | 0.1764     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9431.00 ave        9431 max        9431 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:      919808.0 ave      919808 max      919808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 919808
Ave neighs/atom = 114.97600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 310.411104552719, Press = 660.480664792724
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.751 | 9.751 | 9.751 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -58329.091   -58329.091   -58651.923   -58651.923    312.23083    312.23083     37358.06     37358.06    1270.4376    1270.4376 
    6000   -58317.804   -58317.804   -58642.175   -58642.175    313.71933    313.71933    37396.075    37396.075   -741.04097   -741.04097 
Loop time of 310.206 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.279 ns/day, 86.168 hours/ns, 3.224 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    | 308.11     | 308.11     | 308.11     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29999    | 0.29999    | 0.29999    |   0.0 |  0.10
Output  | 0.00023119 | 0.00023119 | 0.00023119 |   0.0 |  0.00
Modify  | 1.6128     | 1.6128     | 1.6128     |   0.0 |  0.52
Other   |            | 0.1858     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9481.00 ave        9481 max        9481 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:      920922.0 ave      920922 max      920922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 920922
Ave neighs/atom = 115.11525
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.952164384944, Press = 11.1625277375334
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -58317.804   -58317.804   -58642.175   -58642.175    313.71933    313.71933    37396.075    37396.075   -741.04097   -741.04097 
    7000   -58326.469   -58326.469   -58645.681   -58645.681    308.72972    308.72972    37373.423    37373.423    629.25005    629.25005 
Loop time of 315.352 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.274 ns/day, 87.598 hours/ns, 3.171 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    | 313.2      | 313.2      | 313.2      |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.3024     | 0.3024     | 0.3024     |   0.0 |  0.10
Output  | 0.00033509 | 0.00033509 | 0.00033509 |   0.0 |  0.00
Modify  | 1.6587     | 1.6587     | 1.6587     |   0.0 |  0.53
Other   |            | 0.1892     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9387.00 ave        9387 max        9387 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:      918872.0 ave      918872 max      918872 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 918872
Ave neighs/atom = 114.85900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.912695416139, Press = 6.2125544828856
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -58326.469   -58326.469   -58645.681   -58645.681    308.72972    308.72972    37373.423    37373.423    629.25005    629.25005 
    8000    -58323.35    -58323.35   -58646.973   -58646.973    312.99681    312.99681    37404.116    37404.116    -2336.084    -2336.084 
Loop time of 265.181 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.326 ns/day, 73.661 hours/ns, 3.771 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 263.45     | 263.45     | 263.45     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25668    | 0.25668    | 0.25668    |   0.0 |  0.10
Output  | 0.00022786 | 0.00022786 | 0.00022786 |   0.0 |  0.00
Modify  | 1.3121     | 1.3121     | 1.3121     |   0.0 |  0.49
Other   |            | 0.1639     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9378.00 ave        9378 max        9378 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:      919542.0 ave      919542 max      919542 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 919542
Ave neighs/atom = 114.94275
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.133916448222, Press = 23.5599590805418
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -58323.35    -58323.35   -58646.973   -58646.973    312.99681    312.99681    37404.116    37404.116    -2336.084    -2336.084 
    9000   -58320.302   -58320.302    -58647.46    -58647.46    316.41445    316.41445    37354.936    37354.936    2471.3387    2471.3387 
Loop time of 264.604 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.327 ns/day, 73.501 hours/ns, 3.779 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    | 262.88     | 262.88     | 262.88     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2549     | 0.2549     | 0.2549     |   0.0 |  0.10
Output  | 0.00022557 | 0.00022557 | 0.00022557 |   0.0 |  0.00
Modify  | 1.307      | 1.307      | 1.307      |   0.0 |  0.49
Other   |            | 0.1637     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9384.00 ave        9384 max        9384 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:      918780.0 ave      918780 max      918780 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 918780
Ave neighs/atom = 114.84750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.012978144344, Press = -31.0568198545618
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -58320.302   -58320.302    -58647.46    -58647.46    316.41445    316.41445    37354.936    37354.936    2471.3387    2471.3387 
   10000   -58328.405   -58328.405   -58649.374   -58649.374    310.42896    310.42896    37375.808    37375.808   -158.28455   -158.28455 
Loop time of 264.948 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.326 ns/day, 73.597 hours/ns, 3.774 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    | 263.22     | 263.22     | 263.22     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25709    | 0.25709    | 0.25709    |   0.0 |  0.10
Output  | 0.00022772 | 0.00022772 | 0.00022772 |   0.0 |  0.00
Modify  | 1.3056     | 1.3056     | 1.3056     |   0.0 |  0.49
Other   |            | 0.1625     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9435.00 ave        9435 max        9435 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:      921040.0 ave      921040 max      921040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 921040
Ave neighs/atom = 115.13000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.067625788613, Press = 25.1585867035934
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -58328.405   -58328.405   -58649.374   -58649.374    310.42896    310.42896    37375.808    37375.808   -158.28455   -158.28455 
   11000   -58320.514   -58320.514   -58644.799   -58644.799    313.63664    313.63664    37388.541    37388.541   -195.72819   -195.72819 
Loop time of 264.793 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.326 ns/day, 73.553 hours/ns, 3.777 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    | 263.06     | 263.06     | 263.06     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25807    | 0.25807    | 0.25807    |   0.0 |  0.10
Output  | 0.00027594 | 0.00027594 | 0.00027594 |   0.0 |  0.00
Modify  | 1.3083     | 1.3083     | 1.3083     |   0.0 |  0.49
Other   |            | 0.1614     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9432.00 ave        9432 max        9432 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:      920126.0 ave      920126 max      920126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 920126
Ave neighs/atom = 115.01575
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.98455267368, Press = 4.08817130227337
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -58320.514   -58320.514   -58644.799   -58644.799    313.63664    313.63664    37388.541    37388.541   -195.72819   -195.72819 
   12000   -58319.103   -58319.103   -58646.505   -58646.505      316.651      316.651    37372.068    37372.068    668.80065    668.80065 
Loop time of 264.613 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.327 ns/day, 73.504 hours/ns, 3.779 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    | 262.89     | 262.89     | 262.89     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25327    | 0.25327    | 0.25327    |   0.0 |  0.10
Output  | 0.00023191 | 0.00023191 | 0.00023191 |   0.0 |  0.00
Modify  | 1.3101     | 1.3101     | 1.3101     |   0.0 |  0.50
Other   |            | 0.1634     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9361.00 ave        9361 max        9361 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:      918978.0 ave      918978 max      918978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 918978
Ave neighs/atom = 114.87225
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.886597887903, Press = 10.0778445069568
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -58319.103   -58319.103   -58646.505   -58646.505      316.651      316.651    37372.068    37372.068    668.80065    668.80065 
   13000   -58325.081   -58325.081   -58647.843   -58647.843    312.16278    312.16278    37395.644    37395.644   -1470.7457   -1470.7457 
Loop time of 264.842 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.326 ns/day, 73.567 hours/ns, 3.776 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 263.12     | 263.12     | 263.12     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2559     | 0.2559     | 0.2559     |   0.0 |  0.10
Output  | 0.00022908 | 0.00022908 | 0.00022908 |   0.0 |  0.00
Modify  | 1.3064     | 1.3064     | 1.3064     |   0.0 |  0.49
Other   |            | 0.162      |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9386.00 ave        9386 max        9386 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:      919942.0 ave      919942 max      919942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 919942
Ave neighs/atom = 114.99275
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.053329543104, Press = -2.61125290373031
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -58325.081   -58325.081   -58647.843   -58647.843    312.16278    312.16278    37395.644    37395.644   -1470.7457   -1470.7457 
   14000   -58320.804   -58320.804   -58642.714   -58642.714    311.34007    311.34007    37341.712    37341.712    4048.0082    4048.0082 
Loop time of 264.761 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.326 ns/day, 73.545 hours/ns, 3.777 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    | 263.04     | 263.04     | 263.04     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25349    | 0.25349    | 0.25349    |   0.0 |  0.10
Output  | 0.0002832  | 0.0002832  | 0.0002832  |   0.0 |  0.00
Modify  | 1.3086     | 1.3086     | 1.3086     |   0.0 |  0.49
Other   |            | 0.1627     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9396.00 ave        9396 max        9396 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:      918976.0 ave      918976 max      918976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 918976
Ave neighs/atom = 114.87200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.201926985441, Press = 5.81694352159233
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -58320.804   -58320.804   -58642.714   -58642.714    311.34007    311.34007    37341.712    37341.712    4048.0082    4048.0082 
   15000   -58319.534   -58319.534   -58640.894   -58640.894    310.80791    310.80791    37417.533    37417.533   -3443.7263   -3443.7263 
Loop time of 264.974 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.326 ns/day, 73.604 hours/ns, 3.774 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 263.25     | 263.25     | 263.25     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25558    | 0.25558    | 0.25558    |   0.0 |  0.10
Output  | 0.00022942 | 0.00022942 | 0.00022942 |   0.0 |  0.00
Modify  | 1.3063     | 1.3063     | 1.3063     |   0.0 |  0.49
Other   |            | 0.1631     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9457.00 ave        9457 max        9457 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:      920594.0 ave      920594 max      920594 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 920594
Ave neighs/atom = 115.07425
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.184631285649, Press = 1.88147242960263
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -58319.534   -58319.534   -58640.894   -58640.894    310.80791    310.80791    37417.533    37417.533   -3443.7263   -3443.7263 
   16000    -58326.62    -58326.62   -58645.789   -58645.789    308.68821    308.68821    37353.033    37353.033    3141.6413    3141.6413 
Loop time of 264.597 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.327 ns/day, 73.499 hours/ns, 3.779 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 262.87     | 262.87     | 262.87     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25357    | 0.25357    | 0.25357    |   0.0 |  0.10
Output  | 0.00022681 | 0.00022681 | 0.00022681 |   0.0 |  0.00
Modify  | 1.3071     | 1.3071     | 1.3071     |   0.0 |  0.49
Other   |            | 0.163      |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9361.00 ave        9361 max        9361 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:      918390.0 ave      918390 max      918390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 918390
Ave neighs/atom = 114.79875
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.048725035668, Press = 1.42209781518138
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -58326.62    -58326.62   -58645.789   -58645.789    308.68821    308.68821    37353.033    37353.033    3141.6413    3141.6413 
   17000   -58325.495   -58325.495   -58648.137   -58648.137    312.04735    312.04735    37389.307    37389.307   -986.22381   -986.22381 
Loop time of 265.022 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.326 ns/day, 73.617 hours/ns, 3.773 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 263.3      | 263.3      | 263.3      |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2546     | 0.2546     | 0.2546     |   0.0 |  0.10
Output  | 0.00022599 | 0.00022599 | 0.00022599 |   0.0 |  0.00
Modify  | 1.3062     | 1.3062     | 1.3062     |   0.0 |  0.49
Other   |            | 0.1619     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9418.00 ave        9418 max        9418 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:      920414.0 ave      920414 max      920414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 920414
Ave neighs/atom = 115.05175
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.034541648275, Press = 3.78567062832566
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -58325.495   -58325.495   -58648.137   -58648.137    312.04735    312.04735    37389.307    37389.307   -986.22381   -986.22381 
   18000   -58321.157   -58321.157   -58643.502   -58643.502    311.75965    311.75965      37370.6      37370.6    1064.2836    1064.2836 
Loop time of 264.847 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.326 ns/day, 73.569 hours/ns, 3.776 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 263.12     | 263.12     | 263.12     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25541    | 0.25541    | 0.25541    |   0.0 |  0.10
Output  | 0.00029317 | 0.00029317 | 0.00029317 |   0.0 |  0.00
Modify  | 1.3116     | 1.3116     | 1.3116     |   0.0 |  0.50
Other   |            | 0.1632     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9338.00 ave        9338 max        9338 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:      919456.0 ave      919456 max      919456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 919456
Ave neighs/atom = 114.93200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.906754217336, Press = -2.78729807144797
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -58321.157   -58321.157   -58643.502   -58643.502    311.75965    311.75965      37370.6      37370.6    1064.2836    1064.2836 
   19000   -58324.803   -58324.803    -58648.56    -58648.56    313.12632    313.12632    37376.253    37376.253   -26.163907   -26.163907 
Loop time of 265.496 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.325 ns/day, 73.749 hours/ns, 3.767 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 263.76     | 263.76     | 263.76     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25666    | 0.25666    | 0.25666    |   0.0 |  0.10
Output  | 0.0002268  | 0.0002268  | 0.0002268  |   0.0 |  0.00
Modify  | 1.3174     | 1.3174     | 1.3174     |   0.0 |  0.50
Other   |            | 0.1642     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9446.00 ave        9446 max        9446 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:      920088.0 ave      920088 max      920088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 920088
Ave neighs/atom = 115.01100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.951622308944, Press = 10.0515316818084
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -58324.803   -58324.803    -58648.56    -58648.56    313.12632    313.12632    37376.253    37376.253   -26.163907   -26.163907 
   20000   -58320.924   -58320.924   -58651.158   -58651.158    319.38952    319.38952    37404.296    37404.296   -2591.8628   -2591.8628 
Loop time of 265.383 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.326 ns/day, 73.717 hours/ns, 3.768 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 263.64     | 263.64     | 263.64     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25658    | 0.25658    | 0.25658    |   0.0 |  0.10
Output  | 0.00022794 | 0.00022794 | 0.00022794 |   0.0 |  0.00
Modify  | 1.3177     | 1.3177     | 1.3177     |   0.0 |  0.50
Other   |            | 0.1646     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9391.00 ave        9391 max        9391 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:      920388.0 ave      920388 max      920388 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 920388
Ave neighs/atom = 115.04850
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.062735141696, Press = -8.62677705489711
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -58320.924   -58320.924   -58651.158   -58651.158    319.38952    319.38952    37404.296    37404.296   -2591.8628   -2591.8628 
   21000   -58322.604   -58322.604   -58645.565   -58645.565    312.35593    312.35593    37366.089    37366.089    1369.2016    1369.2016 
Loop time of 265.315 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.326 ns/day, 73.699 hours/ns, 3.769 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 263.58     | 263.58     | 263.58     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25641    | 0.25641    | 0.25641    |   0.0 |  0.10
Output  | 0.00022726 | 0.00022726 | 0.00022726 |   0.0 |  0.00
Modify  | 1.3167     | 1.3167     | 1.3167     |   0.0 |  0.50
Other   |            | 0.1652     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9382.00 ave        9382 max        9382 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:      919350.0 ave      919350 max      919350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 919350
Ave neighs/atom = 114.91875
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.122207713749, Press = 5.84833083384163
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -58322.604   -58322.604   -58645.565   -58645.565    312.35593    312.35593    37366.089    37366.089    1369.2016    1369.2016 
   22000   -58328.162   -58328.162   -58650.146   -58650.146    311.41069    311.41069     37379.02     37379.02   -265.96302   -265.96302 
Loop time of 265.554 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.325 ns/day, 73.765 hours/ns, 3.766 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 263.81     | 263.81     | 263.81     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2575     | 0.2575     | 0.2575     |   0.0 |  0.10
Output  | 0.00022798 | 0.00022798 | 0.00022798 |   0.0 |  0.00
Modify  | 1.3193     | 1.3193     | 1.3193     |   0.0 |  0.50
Other   |            | 0.1642     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9412.00 ave        9412 max        9412 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:      919974.0 ave      919974 max      919974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 919974
Ave neighs/atom = 114.99675
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.16981212203, Press = 2.19066675002274
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -58328.162   -58328.162   -58650.146   -58650.146    311.41069    311.41069     37379.02     37379.02   -265.96302   -265.96302 
   23000   -58323.345   -58323.345   -58649.472   -58649.472    315.41813    315.41813    37364.704    37364.704     1395.639     1395.639 
Loop time of 265.224 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.326 ns/day, 73.673 hours/ns, 3.770 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 263.48     | 263.48     | 263.48     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25971    | 0.25971    | 0.25971    |   0.0 |  0.10
Output  | 0.00029169 | 0.00029169 | 0.00029169 |   0.0 |  0.00
Modify  | 1.3177     | 1.3177     | 1.3177     |   0.0 |  0.50
Other   |            | 0.164      |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9424.00 ave        9424 max        9424 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:      919608.0 ave      919608 max      919608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 919608
Ave neighs/atom = 114.95100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
37378.6297540032

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0