# 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 = 0.002 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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   -58282.626   -58282.626   -58585.729   -58585.729       293.15       293.15    45032.633    45032.633    7189.1539    7189.1539 
    1000   -57952.563   -57952.563   -58251.571   -58251.571    289.18902    289.18902    45182.648    45182.648    2437.4401    2437.4401 
Loop time of 116.427 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.742 ns/day, 32.341 hours/ns, 8.589 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    | 115.63     | 115.63     | 115.63     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083082   | 0.083082   | 0.083082   |   0.0 |  0.07
Output  | 0.00028014 | 0.00028014 | 0.00028014 |   0.0 |  0.00
Modify  | 0.62262    | 0.62262    | 0.62262    |   0.0 |  0.53
Other   |            | 0.08807    |            |       |  0.08

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   -57952.563   -57952.563   -58251.571   -58251.571    289.18902    289.18902    45182.648    45182.648    2437.4401    2437.4401 
    2000   -57983.689   -57983.689   -58272.163   -58272.163    279.00092    279.00092    45202.915    45202.915   -186.56238   -186.56238 
Loop time of 113.75 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.760 ns/day, 31.597 hours/ns, 8.791 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    | 112.92     | 112.92     | 112.92     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09502    | 0.09502    | 0.09502    |   0.0 |  0.08
Output  | 0.00016587 | 0.00016587 | 0.00016587 |   0.0 |  0.00
Modify  | 0.64104    | 0.64104    | 0.64104    |   0.0 |  0.56
Other   |            | 0.09132    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8919.00 ave        8919 max        8919 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:      922806.0 ave      922806 max      922806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 922806
Ave neighs/atom = 115.35075
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   -57983.689   -57983.689   -58272.163   -58272.163    279.00092    279.00092    45202.915    45202.915   -186.56238   -186.56238 
    3000    -57970.94    -57970.94   -58276.152   -58276.152    295.19025    295.19025    45221.427    45221.427   -3157.4458   -3157.4458 
Loop time of 112.094 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.771 ns/day, 31.137 hours/ns, 8.921 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    | 111.3      | 111.3      | 111.3      |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087643   | 0.087643   | 0.087643   |   0.0 |  0.08
Output  | 0.0001685  | 0.0001685  | 0.0001685  |   0.0 |  0.00
Modify  | 0.62275    | 0.62275    | 0.62275    |   0.0 |  0.56
Other   |            | 0.08747    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8846.00 ave        8846 max        8846 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:      923022.0 ave      923022 max      923022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 923022
Ave neighs/atom = 115.37775
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    -57970.94    -57970.94   -58276.152   -58276.152    295.19025    295.19025    45221.427    45221.427   -3157.4458   -3157.4458 
    4000   -57973.512   -57973.512   -58285.164   -58285.164    301.41741    301.41741    45217.675    45217.675    -1937.083    -1937.083 
Loop time of 113.26 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.763 ns/day, 31.461 hours/ns, 8.829 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    | 112.45     | 112.45     | 112.45     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088013   | 0.088013   | 0.088013   |   0.0 |  0.08
Output  | 0.00018384 | 0.00018384 | 0.00018384 |   0.0 |  0.00
Modify  | 0.62993    | 0.62993    | 0.62993    |   0.0 |  0.56
Other   |            | 0.08859    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8863.00 ave        8863 max        8863 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:      921456.0 ave      921456 max      921456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 921456
Ave neighs/atom = 115.18200
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   -57973.512   -57973.512   -58285.164   -58285.164    301.41741    301.41741    45217.675    45217.675    -1937.083    -1937.083 
    5000   -57978.225   -57978.225   -58277.935   -58277.935    289.86894    289.86894     45207.26     45207.26   -1112.9765   -1112.9765 
Loop time of 113.066 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.764 ns/day, 31.407 hours/ns, 8.844 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    | 112.25     | 112.25     | 112.25     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092027   | 0.092027   | 0.092027   |   0.0 |  0.08
Output  | 0.00014283 | 0.00014283 | 0.00014283 |   0.0 |  0.00
Modify  | 0.63241    | 0.63241    | 0.63241    |   0.0 |  0.56
Other   |            | 0.08954    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8856.00 ave        8856 max        8856 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:      923590.0 ave      923590 max      923590 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 923590
Ave neighs/atom = 115.44875
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 = 292.708205272567, Press = -671.585516093358
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   -57978.225   -57978.225   -58277.935   -58277.935    289.86894    289.86894     45207.26     45207.26   -1112.9765   -1112.9765 
    6000   -57968.745   -57968.745   -58281.082   -58281.082    302.08067    302.08067    45176.076    45176.076    3077.1773    3077.1773 
Loop time of 113.62 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.760 ns/day, 31.561 hours/ns, 8.801 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    | 112.78     | 112.78     | 112.78     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091032   | 0.091032   | 0.091032   |   0.0 |  0.08
Output  | 0.00013884 | 0.00013884 | 0.00013884 |   0.0 |  0.00
Modify  | 0.65543    | 0.65543    | 0.65543    |   0.0 |  0.58
Other   |            | 0.09075    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8811.00 ave        8811 max        8811 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:      922790.0 ave      922790 max      922790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 922790
Ave neighs/atom = 115.34875
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 = 292.764684119552, Press = -92.5462840335708
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   -57968.745   -57968.745   -58281.082   -58281.082    302.08067    302.08067    45176.076    45176.076    3077.1773    3077.1773 
    7000   -57979.703   -57979.703   -58277.555   -58277.555    288.07144    288.07144    45166.737    45166.737     3136.702     3136.702 
Loop time of 113.384 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.762 ns/day, 31.495 hours/ns, 8.820 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    | 112.54     | 112.54     | 112.54     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093814   | 0.093814   | 0.093814   |   0.0 |  0.08
Output  | 0.00013481 | 0.00013481 | 0.00013481 |   0.0 |  0.00
Modify  | 0.65603    | 0.65603    | 0.65603    |   0.0 |  0.58
Other   |            | 0.09069    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8851.00 ave        8851 max        8851 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:      925328.0 ave      925328 max      925328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 925328
Ave neighs/atom = 115.66600
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 = 292.994417238389, Press = -6.529947695152
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   -57979.703   -57979.703   -58277.555   -58277.555    288.07144    288.07144    45166.737    45166.737     3136.702     3136.702 
    8000   -57970.255   -57970.255   -58283.912   -58283.912    303.35687    303.35687    45184.879    45184.879    2542.3285    2542.3285 
Loop time of 112.793 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.766 ns/day, 31.331 hours/ns, 8.866 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    | 111.97     | 111.97     | 111.97     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089222   | 0.089222   | 0.089222   |   0.0 |  0.08
Output  | 0.00013558 | 0.00013558 | 0.00013558 |   0.0 |  0.00
Modify  | 0.64588    | 0.64588    | 0.64588    |   0.0 |  0.57
Other   |            | 0.08943    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8894.00 ave        8894 max        8894 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:      924266.0 ave      924266 max      924266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 924266
Ave neighs/atom = 115.53325
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 = 293.104615014894, Press = 8.14789269646121
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   -57970.255   -57970.255   -58283.912   -58283.912    303.35687    303.35687    45184.879    45184.879    2542.3285    2542.3285 
    9000   -57975.989   -57975.989   -58274.493   -58274.493    288.70217    288.70217    45195.876    45195.876   -10.460805   -10.460805 
Loop time of 114.209 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.757 ns/day, 31.725 hours/ns, 8.756 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    | 113.37     | 113.37     | 113.37     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090948   | 0.090948   | 0.090948   |   0.0 |  0.08
Output  | 0.00015041 | 0.00015041 | 0.00015041 |   0.0 |  0.00
Modify  | 0.65487    | 0.65487    | 0.65487    |   0.0 |  0.57
Other   |            | 0.09046    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8834.00 ave        8834 max        8834 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:      925744.0 ave      925744 max      925744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 925744
Ave neighs/atom = 115.71800
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 = 293.032785923777, Press = 10.6828758255165
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   -57975.989   -57975.989   -58274.493   -58274.493    288.70217    288.70217    45195.876    45195.876   -10.460805   -10.460805 
   10000   -57976.956   -57976.956   -58281.948   -58281.948    294.97691    294.97691    45212.929    45212.929   -1290.4788   -1290.4788 
Loop time of 113.715 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.760 ns/day, 31.587 hours/ns, 8.794 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    | 112.88     | 112.88     | 112.88     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090336   | 0.090336   | 0.090336   |   0.0 |  0.08
Output  | 0.00013836 | 0.00013836 | 0.00013836 |   0.0 |  0.00
Modify  | 0.65333    | 0.65333    | 0.65333    |   0.0 |  0.57
Other   |            | 0.08897    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8865.00 ave        8865 max        8865 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:      922458.0 ave      922458 max      922458 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 922458
Ave neighs/atom = 115.30725
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 = 293.125361499711, Press = 8.32179603148191
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   -57976.956   -57976.956   -58281.948   -58281.948    294.97691    294.97691    45212.929    45212.929   -1290.4788   -1290.4788 
   11000   -57969.895   -57969.895   -58271.424   -58271.424    291.62793    291.62793    45245.299    45245.299    -4933.749    -4933.749 
Loop time of 113.173 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.763 ns/day, 31.437 hours/ns, 8.836 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    | 112.35     | 112.35     | 112.35     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087388   | 0.087388   | 0.087388   |   0.0 |  0.08
Output  | 0.00013472 | 0.00013472 | 0.00013472 |   0.0 |  0.00
Modify  | 0.64469    | 0.64469    | 0.64469    |   0.0 |  0.57
Other   |            | 0.08863    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8850.00 ave        8850 max        8850 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:      924016.0 ave      924016 max      924016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 924016
Ave neighs/atom = 115.50200
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 = 293.023130986303, Press = -0.469380981897886
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   -57969.895   -57969.895   -58271.424   -58271.424    291.62793    291.62793    45245.299    45245.299    -4933.749    -4933.749 
   12000   -57976.682   -57976.682   -58276.367   -58276.367    289.84432    289.84432    45246.965    45246.965   -4933.2289   -4933.2289 
Loop time of 111.906 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.772 ns/day, 31.085 hours/ns, 8.936 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    | 111.08     | 111.08     | 111.08     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089577   | 0.089577   | 0.089577   |   0.0 |  0.08
Output  | 0.0001442  | 0.0001442  | 0.0001442  |   0.0 |  0.00
Modify  | 0.64327    | 0.64327    | 0.64327    |   0.0 |  0.57
Other   |            | 0.08851    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8834.00 ave        8834 max        8834 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:      920602.0 ave      920602 max      920602 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 920602
Ave neighs/atom = 115.07525
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 = 292.965203414934, Press = -12.6089089719157
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   -57976.682   -57976.682   -58276.367   -58276.367    289.84432    289.84432    45246.965    45246.965   -4933.2289   -4933.2289 
   13000   -57971.246   -57971.246   -58273.717   -58273.717    292.53884    292.53884    45204.322    45204.322   -493.43351   -493.43351 
Loop time of 111.514 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.775 ns/day, 30.976 hours/ns, 8.967 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    | 110.69     | 110.69     | 110.69     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089485   | 0.089485   | 0.089485   |   0.0 |  0.08
Output  | 0.00014696 | 0.00014696 | 0.00014696 |   0.0 |  0.00
Modify  | 0.64054    | 0.64054    | 0.64054    |   0.0 |  0.57
Other   |            | 0.08931    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8826.00 ave        8826 max        8826 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:      920944.0 ave      920944 max      920944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 920944
Ave neighs/atom = 115.11800
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 = 292.89250486021, Press = -5.28494074796674
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 
   13000   -57971.246   -57971.246   -58273.717   -58273.717    292.53884    292.53884    45204.322    45204.322   -493.43351   -493.43351 
   14000   -57984.258   -57984.258   -58280.111   -58280.111     286.1384     286.1384    45189.414    45189.414    753.38444    753.38444 
Loop time of 114.365 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.755 ns/day, 31.768 hours/ns, 8.744 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    | 113.52     | 113.52     | 113.52     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094548   | 0.094548   | 0.094548   |   0.0 |  0.08
Output  | 0.0001363  | 0.0001363  | 0.0001363  |   0.0 |  0.00
Modify  | 0.66263    | 0.66263    | 0.66263    |   0.0 |  0.58
Other   |            | 0.09181    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8847.00 ave        8847 max        8847 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:      923750.0 ave      923750 max      923750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 923750
Ave neighs/atom = 115.46875
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 = 292.803143057225, Press = -3.83701387966537
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 
   14000   -57984.258   -57984.258   -58280.111   -58280.111     286.1384     286.1384    45189.414    45189.414    753.38444    753.38444 
   15000   -57973.816   -57973.816   -58277.108   -58277.108    293.33332    293.33332    45182.088    45182.088    1792.0369    1792.0369 
Loop time of 110.746 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.780 ns/day, 30.763 hours/ns, 9.030 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    | 109.94     | 109.94     | 109.94     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0859     | 0.0859     | 0.0859     |   0.0 |  0.08
Output  | 0.00012523 | 0.00012523 | 0.00012523 |   0.0 |  0.00
Modify  | 0.63437    | 0.63437    | 0.63437    |   0.0 |  0.57
Other   |            | 0.08733    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8840.00 ave        8840 max        8840 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:      923882.0 ave      923882 max      923882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 923882
Ave neighs/atom = 115.48525
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 = 292.796347917983, Press = -1.33041801277259
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 
   15000   -57973.816   -57973.816   -58277.108   -58277.108    293.33332    293.33332    45182.088    45182.088    1792.0369    1792.0369 
   16000   -57974.887   -57974.887   -58276.914   -58276.914    292.10959    292.10959    45170.857    45170.857    3152.2588    3152.2588 
Loop time of 112.649 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.767 ns/day, 31.291 hours/ns, 8.877 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    | 111.83     | 111.83     | 111.83     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087105   | 0.087105   | 0.087105   |   0.0 |  0.08
Output  | 0.00013384 | 0.00013384 | 0.00013384 |   0.0 |  0.00
Modify  | 0.64319    | 0.64319    | 0.64319    |   0.0 |  0.57
Other   |            | 0.09093    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8876.00 ave        8876 max        8876 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:      924158.0 ave      924158 max      924158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 924158
Ave neighs/atom = 115.51975
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 = 292.757595902311, Press = 4.1546621893045
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 
   16000   -57974.887   -57974.887   -58276.914   -58276.914    292.10959    292.10959    45170.857    45170.857    3152.2588    3152.2588 
   17000   -57972.669   -57972.669   -58277.274   -58277.274    294.60265    294.60265    45187.398    45187.398    1074.7012    1074.7012 
Loop time of 120.616 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.716 ns/day, 33.505 hours/ns, 8.291 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    | 119.73     | 119.73     | 119.73     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090545   | 0.090545   | 0.090545   |   0.0 |  0.08
Output  | 0.00013685 | 0.00013685 | 0.00013685 |   0.0 |  0.00
Modify  | 0.69365    | 0.69365    | 0.69365    |   0.0 |  0.58
Other   |            | 0.1064     |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8848.00 ave        8848 max        8848 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:      924500.0 ave      924500 max      924500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 924500
Ave neighs/atom = 115.56250
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 = 292.823394183386, Press = 10.1959657697638
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 
   17000   -57972.669   -57972.669   -58277.274   -58277.274    294.60265    294.60265    45187.398    45187.398    1074.7012    1074.7012 
   18000   -57974.338   -57974.338   -58278.525   -58278.525    294.19793    294.19793    45214.488    45214.488   -1373.0628   -1373.0628 
Loop time of 121.683 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.710 ns/day, 33.801 hours/ns, 8.218 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    | 120.79     | 120.79     | 120.79     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088562   | 0.088562   | 0.088562   |   0.0 |  0.07
Output  | 0.00014382 | 0.00014382 | 0.00014382 |   0.0 |  0.00
Modify  | 0.6959     | 0.6959     | 0.6959     |   0.0 |  0.57
Other   |            | 0.1043     |            |       |  0.09

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:      924006.0 ave      924006 max      924006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 924006
Ave neighs/atom = 115.50075
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 = 292.891320993126, Press = 4.95082511350144
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 
   18000   -57974.338   -57974.338   -58278.525   -58278.525    294.19793    294.19793    45214.488    45214.488   -1373.0628   -1373.0628 
   19000   -57979.453   -57979.453    -58281.16    -58281.16    291.79982    291.79982    45226.393    45226.393   -3059.9838   -3059.9838 
Loop time of 123.608 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.699 ns/day, 34.335 hours/ns, 8.090 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    | 122.75     | 122.75     | 122.75     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084834   | 0.084834   | 0.084834   |   0.0 |  0.07
Output  | 0.00026763 | 0.00026763 | 0.00026763 |   0.0 |  0.00
Modify  | 0.68386    | 0.68386    | 0.68386    |   0.0 |  0.55
Other   |            | 0.08925    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8833.00 ave        8833 max        8833 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:      923534.0 ave      923534 max      923534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 923534
Ave neighs/atom = 115.44175
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 = 292.958882569598, Press = 1.36128997879025
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 
   19000   -57979.453   -57979.453    -58281.16    -58281.16    291.79982    291.79982    45226.393    45226.393   -3059.9838   -3059.9838 
   20000   -57972.029   -57972.029   -58280.297   -58280.297    298.14551    298.14551    45224.508    45224.508   -2763.2773   -2763.2773 
Loop time of 122.979 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.703 ns/day, 34.161 hours/ns, 8.131 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    | 122.13     | 122.13     | 122.13     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08385    | 0.08385    | 0.08385    |   0.0 |  0.07
Output  | 0.00016832 | 0.00016832 | 0.00016832 |   0.0 |  0.00
Modify  | 0.68037    | 0.68037    | 0.68037    |   0.0 |  0.55
Other   |            | 0.08896    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8786.00 ave        8786 max        8786 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:      923064.0 ave      923064 max      923064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 923064
Ave neighs/atom = 115.38300
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 = 292.984660394159, Press = -1.82542430103364
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 
   20000   -57972.029   -57972.029   -58280.297   -58280.297    298.14551    298.14551    45224.508    45224.508   -2763.2773   -2763.2773 
   21000   -57971.963   -57971.963   -58274.663   -58274.663    292.76032    292.76032    45208.498    45208.498   -845.31239   -845.31239 
Loop time of 119.881 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.721 ns/day, 33.300 hours/ns, 8.342 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    | 119.04     | 119.04     | 119.04     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084044   | 0.084044   | 0.084044   |   0.0 |  0.07
Output  | 0.00014993 | 0.00014993 | 0.00014993 |   0.0 |  0.00
Modify  | 0.66846    | 0.66846    | 0.66846    |   0.0 |  0.56
Other   |            | 0.089      |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8822.00 ave        8822 max        8822 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:      922790.0 ave      922790 max      922790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 922790
Ave neighs/atom = 115.34875
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 = 292.973395828424, Press = -2.86075645119346
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 
   21000   -57971.963   -57971.963   -58274.663   -58274.663    292.76032    292.76032    45208.498    45208.498   -845.31239   -845.31239 
   22000   -57975.613   -57975.613    -58279.83    -58279.83    294.22812    294.22812    45190.414    45190.414    923.51662    923.51662 
Loop time of 123.599 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.699 ns/day, 34.333 hours/ns, 8.091 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    | 122.74     | 122.74     | 122.74     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084918   | 0.084918   | 0.084918   |   0.0 |  0.07
Output  | 0.00013223 | 0.00013223 | 0.00013223 |   0.0 |  0.00
Modify  | 0.68334    | 0.68334    | 0.68334    |   0.0 |  0.55
Other   |            | 0.08904    |            |       |  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:      922976.0 ave      922976 max      922976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 922976
Ave neighs/atom = 115.37200
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 = 293.056016153257, Press = -1.74952065581817
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 
   22000   -57975.613   -57975.613    -58279.83    -58279.83    294.22812    294.22812    45190.414    45190.414    923.51662    923.51662 
   23000   -57962.143   -57962.143   -58272.458   -58272.458    300.12545    300.12545    45186.048    45186.048    2169.5709    2169.5709 
Loop time of 122.846 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.703 ns/day, 34.124 hours/ns, 8.140 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    | 121.99     | 121.99     | 121.99     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084243   | 0.084243   | 0.084243   |   0.0 |  0.07
Output  | 0.00013299 | 0.00013299 | 0.00013299 |   0.0 |  0.00
Modify  | 0.67903    | 0.67903    | 0.67903    |   0.0 |  0.55
Other   |            | 0.08867    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8836.00 ave        8836 max        8836 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:      924218.0 ave      924218 max      924218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 924218
Ave neighs/atom = 115.52725
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
45199.1789060302

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0