# 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 3.5577528923749933*${_u_distance}
variable latticeconst_converted equal 3.5577528923749933*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.55775289237499
Lattice spacing in x,y,z = 3.5577529 3.5577529 3.5577529
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 (35.577529 35.577529 35.577529)
  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 (35.577529 35.577529 35.577529)
  create_atoms CPU = 0.003 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 Tersoff_LAMMPS_AlbeNordlundAverback_2002_PtC__MO_500121566391_004
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 45032.6330876461    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45032.6330876461/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45032.6330876461/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 45032.6330876461/(1*1*${_u_distance})
variable      V0_metal equal 45032.6330876461/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 45032.6330876461*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 45032.6330876461 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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_500121566391_004#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 = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -58241.267   -58241.267   -58585.729   -58585.729       333.15       333.15    45032.633    45032.633    8170.1157    8170.1157 
    1000     -57865.8     -57865.8   -58205.693   -58205.693    328.73216    328.73216    45243.563    45243.563   -1451.1915   -1451.1915 
Loop time of 123.996 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.697 ns/day, 34.443 hours/ns, 8.065 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    | 123.15     | 123.15     | 123.15     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083226   | 0.083226   | 0.083226   |   0.0 |  0.07
Output  | 0.00032084 | 0.00032084 | 0.00032084 |   0.0 |  0.00
Modify  | 0.66941    | 0.66941    | 0.66941    |   0.0 |  0.54
Other   |            | 0.08973    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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 = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000     -57865.8     -57865.8   -58205.693   -58205.693    328.73216    328.73216    45243.563    45243.563   -1451.1915   -1451.1915 
    2000   -57901.245   -57901.245   -58228.722   -58228.722    316.72344    316.72344    45236.139    45236.139   -1065.8913   -1065.8913 
Loop time of 118.649 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.728 ns/day, 32.958 hours/ns, 8.428 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    | 117.82     | 117.82     | 117.82     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085213   | 0.085213   | 0.085213   |   0.0 |  0.07
Output  | 0.00016705 | 0.00016705 | 0.00016705 |   0.0 |  0.00
Modify  | 0.65978    | 0.65978    | 0.65978    |   0.0 |  0.56
Other   |            | 0.08752    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8912.00 ave        8912 max        8912 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:      917372.0 ave      917372 max      917372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 917372
Ave neighs/atom = 114.67150
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 = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -57901.245   -57901.245   -58228.722   -58228.722    316.72344    316.72344    45236.139    45236.139   -1065.8913   -1065.8913 
    3000   -57886.318   -57886.318   -58223.091   -58223.091    325.71476    325.71476    45205.431    45205.431    1673.0735    1673.0735 
Loop time of 118.739 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.728 ns/day, 32.983 hours/ns, 8.422 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    | 117.91     | 117.91     | 117.91     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084401   | 0.084401   | 0.084401   |   0.0 |  0.07
Output  | 0.00016948 | 0.00016948 | 0.00016948 |   0.0 |  0.00
Modify  | 0.65937    | 0.65937    | 0.65937    |   0.0 |  0.56
Other   |            | 0.08753    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8855.00 ave        8855 max        8855 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:      919084.0 ave      919084 max      919084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 919084
Ave neighs/atom = 114.88550
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 = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -57886.318   -57886.318   -58223.091   -58223.091    325.71476    325.71476    45205.431    45205.431    1673.0735    1673.0735 
    4000    -57889.62    -57889.62    -58238.27    -58238.27    337.20119    337.20119    45221.304    45221.304    1001.8478    1001.8478 
Loop time of 118.769 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.727 ns/day, 32.991 hours/ns, 8.420 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    | 117.94     | 117.94     | 117.94     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084932   | 0.084932   | 0.084932   |   0.0 |  0.07
Output  | 0.00017945 | 0.00017945 | 0.00017945 |   0.0 |  0.00
Modify  | 0.6574     | 0.6574     | 0.6574     |   0.0 |  0.55
Other   |            | 0.08754    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8917.00 ave        8917 max        8917 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:      919578.0 ave      919578 max      919578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 919578
Ave neighs/atom = 114.94725
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 = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -57889.62    -57889.62    -58238.27    -58238.27    337.20119    337.20119    45221.304    45221.304    1001.8478    1001.8478 
    5000   -57894.695   -57894.695    -58230.28    -58230.28    324.56528    324.56528    45244.842    45244.842   -2073.4596   -2073.4596 
Loop time of 118.928 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.726 ns/day, 33.035 hours/ns, 8.408 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    | 118.1      | 118.1      | 118.1      |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084445   | 0.084445   | 0.084445   |   0.0 |  0.07
Output  | 0.00013629 | 0.00013629 | 0.00013629 |   0.0 |  0.00
Modify  | 0.65935    | 0.65935    | 0.65935    |   0.0 |  0.55
Other   |            | 0.08736    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8831.00 ave        8831 max        8831 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:      921084.0 ave      921084 max      921084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 921084
Ave neighs/atom = 115.13550
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 = 332.75100060739, Press = 777.742870081953
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 = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -57894.695   -57894.695    -58230.28    -58230.28    324.56528    324.56528    45244.842    45244.842   -2073.4596   -2073.4596 
    6000   -57884.283   -57884.283   -58230.621   -58230.621    334.96543    334.96543    45186.756    45186.756    3884.2626    3884.2626 
Loop time of 118.724 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.728 ns/day, 32.979 hours/ns, 8.423 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    | 117.88     | 117.88     | 117.88     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083839   | 0.083839   | 0.083839   |   0.0 |  0.07
Output  | 0.00013503 | 0.00013503 | 0.00013503 |   0.0 |  0.00
Modify  | 0.67324    | 0.67324    | 0.67324    |   0.0 |  0.57
Other   |            | 0.08763    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8816.00 ave        8816 max        8816 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:      919128.0 ave      919128 max      919128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 919128
Ave neighs/atom = 114.89100
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 = 332.671210990916, Press = 140.500597999908
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 = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -57884.283   -57884.283   -58230.621   -58230.621    334.96543    334.96543    45186.756    45186.756    3884.2626    3884.2626 
    7000   -57896.668   -57896.668   -58238.196   -58238.196    330.31329    330.31329    45207.843    45207.843    1185.1256    1185.1256 
Loop time of 118.794 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.727 ns/day, 32.998 hours/ns, 8.418 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    | 117.95     | 117.95     | 117.95     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084605   | 0.084605   | 0.084605   |   0.0 |  0.07
Output  | 0.00013747 | 0.00013747 | 0.00013747 |   0.0 |  0.00
Modify  | 0.67385    | 0.67385    | 0.67385    |   0.0 |  0.57
Other   |            | 0.08763    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8816.00 ave        8816 max        8816 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:      921320.0 ave      921320 max      921320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 921320
Ave neighs/atom = 115.16500
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 = 332.980167720123, Press = -18.1443158975742
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 = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -57896.668   -57896.668   -58238.196   -58238.196    330.31329    330.31329    45207.843    45207.843    1185.1256    1185.1256 
    8000   -57885.892   -57885.892   -58231.404   -58231.404    334.16623    334.16623    45245.928    45245.928   -2547.5881   -2547.5881 
Loop time of 118.926 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.727 ns/day, 33.035 hours/ns, 8.409 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    | 118.08     | 118.08     | 118.08     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085167   | 0.085167   | 0.085167   |   0.0 |  0.07
Output  | 0.00013605 | 0.00013605 | 0.00013605 |   0.0 |  0.00
Modify  | 0.67249    | 0.67249    | 0.67249    |   0.0 |  0.57
Other   |            | 0.08791    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8912.00 ave        8912 max        8912 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:      920614.0 ave      920614 max      920614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 920614
Ave neighs/atom = 115.07675
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 = 333.071666264573, Press = 17.4419288136208
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 = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -57885.892   -57885.892   -58231.404   -58231.404    334.16623    334.16623    45245.928    45245.928   -2547.5881   -2547.5881 
    9000   -57892.557   -57892.557   -58241.074   -58241.074    337.07247    337.07247     45210.95     45210.95    1392.4689    1392.4689 
Loop time of 118.763 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.728 ns/day, 32.990 hours/ns, 8.420 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    | 117.92     | 117.92     | 117.92     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083898   | 0.083898   | 0.083898   |   0.0 |  0.07
Output  | 0.00014604 | 0.00014604 | 0.00014604 |   0.0 |  0.00
Modify  | 0.67081    | 0.67081    | 0.67081    |   0.0 |  0.56
Other   |            | 0.08758    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8843.00 ave        8843 max        8843 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:      918964.0 ave      918964 max      918964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 918964
Ave neighs/atom = 114.87050
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 = 333.022304241743, Press = 26.801663158328
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 = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -57892.557   -57892.557   -58241.074   -58241.074    337.07247    337.07247     45210.95     45210.95    1392.4689    1392.4689 
   10000   -57893.144   -57893.144   -58235.988   -58235.988    331.58594    331.58594    45208.768    45208.768    1226.3821    1226.3821 
Loop time of 118.872 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.727 ns/day, 33.020 hours/ns, 8.412 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    | 118.03     | 118.03     | 118.03     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084417   | 0.084417   | 0.084417   |   0.0 |  0.07
Output  | 0.00014665 | 0.00014665 | 0.00014665 |   0.0 |  0.00
Modify  | 0.6725     | 0.6725     | 0.6725     |   0.0 |  0.57
Other   |            | 0.08764    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8852.00 ave        8852 max        8852 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:      920852.0 ave      920852 max      920852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 920852
Ave neighs/atom = 115.10650
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 = 333.116883466257, Press = 1.73371835584532
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 = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -57893.144   -57893.144   -58235.988   -58235.988    331.58594    331.58594    45208.768    45208.768    1226.3821    1226.3821 
   11000   -57883.958   -57883.958    -58232.49    -58232.49    337.08723    337.08723    45260.369    45260.369   -3495.4446   -3495.4446 
Loop time of 118.851 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.727 ns/day, 33.014 hours/ns, 8.414 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    | 118        | 118        | 118        |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084421   | 0.084421   | 0.084421   |   0.0 |  0.07
Output  | 0.00013384 | 0.00013384 | 0.00013384 |   0.0 |  0.00
Modify  | 0.67348    | 0.67348    | 0.67348    |   0.0 |  0.57
Other   |            | 0.08809    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8871.00 ave        8871 max        8871 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:      920792.0 ave      920792 max      920792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 920792
Ave neighs/atom = 115.09900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.088037385132, Press = 9.0235714317363
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 = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -57883.958   -57883.958    -58232.49    -58232.49    337.08723    337.08723    45260.369    45260.369   -3495.4446   -3495.4446 
   12000   -57893.276   -57893.276   -58231.243   -58231.243    326.86931    326.86931    45193.721    45193.721    2682.3435    2682.3435 
Loop time of 118.584 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.729 ns/day, 32.940 hours/ns, 8.433 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    | 117.74     | 117.74     | 117.74     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083927   | 0.083927   | 0.083927   |   0.0 |  0.07
Output  | 0.00015139 | 0.00015139 | 0.00015139 |   0.0 |  0.00
Modify  | 0.67404    | 0.67404    | 0.67404    |   0.0 |  0.57
Other   |            | 0.0878     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8819.00 ave        8819 max        8819 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:      917928.0 ave      917928 max      917928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 917928
Ave neighs/atom = 114.74100
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 = 333.23895898447, Press = 28.0973651039568
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 = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -57893.276   -57893.276   -58231.243   -58231.243    326.86931    326.86931    45193.721    45193.721    2682.3435    2682.3435 
   13000   -57894.212   -57894.212   -58238.012   -58238.012    332.51055    332.51055    45202.333    45202.333    2125.0957    2125.0957 
Loop time of 118.923 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.727 ns/day, 33.034 hours/ns, 8.409 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    | 118.08     | 118.08     | 118.08     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085058   | 0.085058   | 0.085058   |   0.0 |  0.07
Output  | 0.00013487 | 0.00013487 | 0.00013487 |   0.0 |  0.00
Modify  | 0.67307    | 0.67307    | 0.67307    |   0.0 |  0.57
Other   |            | 0.08793    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8875.00 ave        8875 max        8875 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:      920968.0 ave      920968 max      920968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 920968
Ave neighs/atom = 115.12100
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
45222.6859354249

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0