# 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 3.5612920299172397*${_u_distance}
variable latticeconst_converted equal 3.5612920299172397*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.56129202991724
Lattice spacing in x,y,z = 3.5612920 3.5612920 3.5612920
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 (35.612920 35.612920 35.612920)
  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 (35.612920 35.612920 35.612920)
  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 EDIP_LAMMPS_JiangMorganSzlufarska_2012_SiC__MO_667792548433_000
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 45167.1578417994    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45167.1578417994/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45167.1578417994/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 45167.1578417994/(1*1*${_u_distance})
variable      V0_metal equal 45167.1578417994/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 45167.1578417994*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 45167.1578417994 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000

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

Your simulation uses code contributions which should be cited:

- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6

@Article{tadmor:elliott:2011,
 author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
 title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
 journal = {{JOM}},
 year =    2011,
 volume =  63,
 number =  17,
 pages =   {17},
 doi =     {10.1007/s11837-011-0102-6}
}

- OpenKIM potential: https://openkim.org/cite/MO_667792548433_000#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.652 | 8.652 | 8.652 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -58670.73    -58670.73   -58994.512   -58994.512       313.15       313.15    45167.158    45167.158    7656.7949    7656.7949 
    1000   -58312.001   -58312.001   -58635.945   -58635.945    313.30697    313.30697    45374.755    45374.755   -2321.2822   -2321.2822 
Loop time of 44.9071 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.924 ns/day, 12.474 hours/ns, 22.268 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.057     | 44.057     | 44.057     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086408   | 0.086408   | 0.086408   |   0.0 |  0.19
Output  | 0.00034427 | 0.00034427 | 0.00034427 |   0.0 |  0.00
Modify  | 0.66686    | 0.66686    | 0.66686    |   0.0 |  1.48
Other   |            | 0.09676    |            |       |  0.22

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:      688000.0 ave      688000 max      688000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688000
Ave neighs/atom = 86.000000
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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -58312.001   -58312.001   -58635.945   -58635.945    313.30697    313.30697    45374.755    45374.755   -2321.2822   -2321.2822 
    2000   -58346.771   -58346.771   -58663.412   -58663.412    306.24342    306.24342    45342.141    45342.141   -178.31654   -178.31654 
Loop time of 48.6192 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.777 ns/day, 13.505 hours/ns, 20.568 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    | 47.706     | 47.706     | 47.706     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092383   | 0.092383   | 0.092383   |   0.0 |  0.19
Output  | 0.0002651  | 0.0002651  | 0.0002651  |   0.0 |  0.00
Modify  | 0.7184     | 0.7184     | 0.7184     |   0.0 |  1.48
Other   |            | 0.1024     |            |       |  0.21

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:      688366.0 ave      688366 max      688366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688366
Ave neighs/atom = 86.045750
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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -58346.771   -58346.771   -58663.412   -58663.412    306.24342    306.24342    45342.141    45342.141   -178.31654   -178.31654 
    3000   -58330.292   -58330.292   -58655.675   -58655.675    314.69919    314.69919    45324.884    45324.884    1865.8351    1865.8351 
Loop time of 40.1865 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.150 ns/day, 11.163 hours/ns, 24.884 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    | 39.438     | 39.438     | 39.438     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077054   | 0.077054   | 0.077054   |   0.0 |  0.19
Output  | 0.00018545 | 0.00018545 | 0.00018545 |   0.0 |  0.00
Modify  | 0.59004    | 0.59004    | 0.59004    |   0.0 |  1.47
Other   |            | 0.08103    |            |       |  0.20

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:      688292.0 ave      688292 max      688292 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688292
Ave neighs/atom = 86.036500
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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -58330.292   -58330.292   -58655.675   -58655.675    314.69919    314.69919    45324.884    45324.884    1865.8351    1865.8351 
    4000   -58336.936   -58336.936   -58668.185   -58668.185    320.37235    320.37235    45364.934    45364.934   -2228.5832   -2228.5832 
Loop time of 39.3804 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.194 ns/day, 10.939 hours/ns, 25.393 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    | 38.646     | 38.646     | 38.646     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075759   | 0.075759   | 0.075759   |   0.0 |  0.19
Output  | 0.00016475 | 0.00016475 | 0.00016475 |   0.0 |  0.00
Modify  | 0.57986    | 0.57986    | 0.57986    |   0.0 |  1.47
Other   |            | 0.07898    |            |       |  0.20

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:      688338.0 ave      688338 max      688338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688338
Ave neighs/atom = 86.042250
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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -58336.936   -58336.936   -58668.185   -58668.185    320.37235    320.37235    45364.934    45364.934   -2228.5832   -2228.5832 
    5000   -58338.335   -58338.335   -58666.349   -58666.349    317.24305    317.24305    45325.356    45325.356    1536.6055    1536.6055 
Loop time of 43.0575 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.007 ns/day, 11.960 hours/ns, 23.225 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    | 42.251     | 42.251     | 42.251     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082296   | 0.082296   | 0.082296   |   0.0 |  0.19
Output  | 0.00013128 | 0.00013128 | 0.00013128 |   0.0 |  0.00
Modify  | 0.63458    | 0.63458    | 0.63458    |   0.0 |  1.47
Other   |            | 0.08898    |            |       |  0.21

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:      688232.0 ave      688232 max      688232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688232
Ave neighs/atom = 86.029000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.499447326782, Press = 759.344273540575
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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -58338.335   -58338.335   -58666.349   -58666.349    317.24305    317.24305    45325.356    45325.356    1536.6055    1536.6055 
    6000   -58331.043   -58331.043   -58657.487   -58657.487    315.72411    315.72411    45330.022    45330.022    1337.7722    1337.7722 
Loop time of 40.1216 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.153 ns/day, 11.145 hours/ns, 24.924 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    | 39.358     | 39.358     | 39.358     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077669   | 0.077669   | 0.077669   |   0.0 |  0.19
Output  | 0.00014718 | 0.00014718 | 0.00014718 |   0.0 |  0.00
Modify  | 0.60372    | 0.60372    | 0.60372    |   0.0 |  1.50
Other   |            | 0.08182    |            |       |  0.20

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:      688288.0 ave      688288 max      688288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688288
Ave neighs/atom = 86.036000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.679521145186, Press = -91.8978744508235
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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -58331.043   -58331.043   -58657.487   -58657.487    315.72411    315.72411    45330.022    45330.022    1337.7722    1337.7722 
    7000   -58341.519   -58341.519     -58666.1     -58666.1    313.92278    313.92278    45375.842    45375.842   -3390.6689   -3390.6689 
Loop time of 43.5655 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.983 ns/day, 12.102 hours/ns, 22.954 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    | 42.733     | 42.733     | 42.733     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084333   | 0.084333   | 0.084333   |   0.0 |  0.19
Output  | 0.00012802 | 0.00012802 | 0.00012802 |   0.0 |  0.00
Modify  | 0.65881    | 0.65881    | 0.65881    |   0.0 |  1.51
Other   |            | 0.08968    |            |       |  0.21

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:      688326.0 ave      688326 max      688326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688326
Ave neighs/atom = 86.040750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.046936525411, Press = 22.5580478138264
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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -58341.519   -58341.519     -58666.1     -58666.1    313.92278    313.92278    45375.842    45375.842   -3390.6689   -3390.6689 
    8000   -58330.424   -58330.424   -58658.734   -58658.734    317.52934    317.52934    45328.799    45328.799    1574.8803    1574.8803 
Loop time of 38.0663 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.270 ns/day, 10.574 hours/ns, 26.270 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    | 37.35      | 37.35      | 37.35      |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072988   | 0.072988   | 0.072988   |   0.0 |  0.19
Output  | 0.00012984 | 0.00012984 | 0.00012984 |   0.0 |  0.00
Modify  | 0.56836    | 0.56836    | 0.56836    |   0.0 |  1.49
Other   |            | 0.07458    |            |       |  0.20

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:      688308.0 ave      688308 max      688308 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688308
Ave neighs/atom = 86.038500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.071665652934, Press = 10.6010858042898
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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -58330.424   -58330.424   -58658.734   -58658.734    317.52934    317.52934    45328.799    45328.799    1574.8803    1574.8803 
    9000   -58339.705   -58339.705   -58662.263   -58662.263    311.96593    311.96593    45343.866    45343.866   -177.08824   -177.08824 
Loop time of 36.6641 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.357 ns/day, 10.184 hours/ns, 27.275 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    | 35.975     | 35.975     | 35.975     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070666   | 0.070666   | 0.070666   |   0.0 |  0.19
Output  | 0.00012865 | 0.00012865 | 0.00012865 |   0.0 |  0.00
Modify  | 0.54786    | 0.54786    | 0.54786    |   0.0 |  1.49
Other   |            | 0.07004    |            |       |  0.19

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:      688330.0 ave      688330 max      688330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688330
Ave neighs/atom = 86.041250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.038245499053, Press = -5.88714435918054
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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -58339.705   -58339.705   -58662.263   -58662.263    311.96593    311.96593    45343.866    45343.866   -177.08824   -177.08824 
   10000   -58335.285   -58335.285   -58662.525   -58662.525    316.49439    316.49439    45357.285    45357.285   -1454.4021   -1454.4021 
Loop time of 36.5891 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.361 ns/day, 10.164 hours/ns, 27.331 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    | 35.904     | 35.904     | 35.904     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069996   | 0.069996   | 0.069996   |   0.0 |  0.19
Output  | 0.00012561 | 0.00012561 | 0.00012561 |   0.0 |  0.00
Modify  | 0.54488    | 0.54488    | 0.54488    |   0.0 |  1.49
Other   |            | 0.06984    |            |       |  0.19

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:      688290.0 ave      688290 max      688290 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688290
Ave neighs/atom = 86.036250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.136400642218, Press = 7.50277089471571
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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -58335.285   -58335.285   -58662.525   -58662.525    316.49439    316.49439    45357.285    45357.285   -1454.4021   -1454.4021 
   11000    -58330.47    -58330.47   -58658.591   -58658.591    317.34649    317.34649    45309.617    45309.617    3378.3297    3378.3297 
Loop time of 36.6392 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.358 ns/day, 10.178 hours/ns, 27.293 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    | 35.954     | 35.954     | 35.954     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070364   | 0.070364   | 0.070364   |   0.0 |  0.19
Output  | 9.1563e-05 | 9.1563e-05 | 9.1563e-05 |   0.0 |  0.00
Modify  | 0.54481    | 0.54481    | 0.54481    |   0.0 |  1.49
Other   |            | 0.06984    |            |       |  0.19

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:      688274.0 ave      688274 max      688274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688274
Ave neighs/atom = 86.034250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.084947488532, Press = 5.41127829441266
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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -58330.47    -58330.47   -58658.591   -58658.591    317.34649    317.34649    45309.617    45309.617    3378.3297    3378.3297 
   12000    -58337.06    -58337.06   -58660.272   -58660.272    312.59871    312.59871     45372.74     45372.74   -2986.3122   -2986.3122 
Loop time of 36.8506 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.345 ns/day, 10.236 hours/ns, 27.137 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    | 36.154     | 36.154     | 36.154     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071058   | 0.071058   | 0.071058   |   0.0 |  0.19
Output  | 0.00013328 | 0.00013328 | 0.00013328 |   0.0 |  0.00
Modify  | 0.5518     | 0.5518     | 0.5518     |   0.0 |  1.50
Other   |            | 0.07381    |            |       |  0.20

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:      688368.0 ave      688368 max      688368 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688368
Ave neighs/atom = 86.046000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.277338687803, Press = -14.0432106221769
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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -58337.06    -58337.06   -58660.272   -58660.272    312.59871    312.59871     45372.74     45372.74   -2986.3122   -2986.3122 
   13000   -58328.611   -58328.611   -58655.907   -58655.907    316.54847    316.54847    45346.561    45346.561   -210.52922   -210.52922 
Loop time of 38.8874 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.222 ns/day, 10.802 hours/ns, 25.715 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    | 38.111     | 38.111     | 38.111     |   0.0 | 98.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079534   | 0.079534   | 0.079534   |   0.0 |  0.20
Output  | 0.00013487 | 0.00013487 | 0.00013487 |   0.0 |  0.00
Modify  | 0.60423    | 0.60423    | 0.60423    |   0.0 |  1.55
Other   |            | 0.09284    |            |       |  0.24

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:      688274.0 ave      688274 max      688274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688274
Ave neighs/atom = 86.034250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.375770989008, Press = 6.54890154268269
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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -58328.611   -58328.611   -58655.907   -58655.907    316.54847    316.54847    45346.561    45346.561   -210.52922   -210.52922 
   14000   -58338.939   -58338.939   -58666.777   -58666.777    317.07266    317.07266    45338.249    45338.249    417.89138    417.89138 
Loop time of 36.6573 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.357 ns/day, 10.183 hours/ns, 27.280 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    | 35.97      | 35.97      | 35.97      |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070339   | 0.070339   | 0.070339   |   0.0 |  0.19
Output  | 9.8139e-05 | 9.8139e-05 | 9.8139e-05 |   0.0 |  0.00
Modify  | 0.54575    | 0.54575    | 0.54575    |   0.0 |  1.49
Other   |            | 0.07091    |            |       |  0.19

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:      688316.0 ave      688316 max      688316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688316
Ave neighs/atom = 86.039500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.40151246332, Press = -0.567861319739831
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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -58338.939   -58338.939   -58666.777   -58666.777    317.07266    317.07266    45338.249    45338.249    417.89138    417.89138 
   15000   -58332.624   -58332.624   -58659.222   -58659.222    315.87308    315.87308    45353.434    45353.434   -980.02734   -980.02734 
Loop time of 36.637 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.358 ns/day, 10.177 hours/ns, 27.295 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    | 35.951     | 35.951     | 35.951     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070197   | 0.070197   | 0.070197   |   0.0 |  0.19
Output  | 9.1192e-05 | 9.1192e-05 | 9.1192e-05 |   0.0 |  0.00
Modify  | 0.54556    | 0.54556    | 0.54556    |   0.0 |  1.49
Other   |            | 0.07035    |            |       |  0.19

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:      688264.0 ave      688264 max      688264 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688264
Ave neighs/atom = 86.033000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.359706266414, Press = 1.14588905779256
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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -58332.624   -58332.624   -58659.222   -58659.222    315.87308    315.87308    45353.434    45353.434   -980.02734   -980.02734 
   16000   -58339.554   -58339.554   -58663.291   -58663.291    313.10625    313.10625    45328.869    45328.869     1374.976     1374.976 
Loop time of 36.624 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.359 ns/day, 10.173 hours/ns, 27.304 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    | 35.938     | 35.938     | 35.938     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070081   | 0.070081   | 0.070081   |   0.0 |  0.19
Output  | 9.1444e-05 | 9.1444e-05 | 9.1444e-05 |   0.0 |  0.00
Modify  | 0.54597    | 0.54597    | 0.54597    |   0.0 |  1.49
Other   |            | 0.07002    |            |       |  0.19

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:      688344.0 ave      688344 max      688344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688344
Ave neighs/atom = 86.043000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.19712765957, Press = 4.22936797718475
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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -58339.554   -58339.554   -58663.291   -58663.291    313.10625    313.10625    45328.869    45328.869     1374.976     1374.976 
   17000   -58337.121   -58337.121    -58661.15    -58661.15    313.38854    313.38854    45346.051    45346.051   -382.82591   -382.82591 
Loop time of 36.6598 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.357 ns/day, 10.183 hours/ns, 27.278 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    | 35.973     | 35.973     | 35.973     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070705   | 0.070705   | 0.070705   |   0.0 |  0.19
Output  | 0.00013059 | 0.00013059 | 0.00013059 |   0.0 |  0.00
Modify  | 0.54592    | 0.54592    | 0.54592    |   0.0 |  1.49
Other   |            | 0.06994    |            |       |  0.19

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:      688390.0 ave      688390 max      688390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688390
Ave neighs/atom = 86.048750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.177495478387, Press = -6.21224015171846
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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -58337.121   -58337.121    -58661.15    -58661.15    313.38854    313.38854    45346.051    45346.051   -382.82591   -382.82591 
   18000    -58339.95    -58339.95    -58662.23    -58662.23    311.69745    311.69745    45371.537    45371.537   -2797.4648   -2797.4648 
Loop time of 36.6003 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.361 ns/day, 10.167 hours/ns, 27.322 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    | 35.916     | 35.916     | 35.916     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070649   | 0.070649   | 0.070649   |   0.0 |  0.19
Output  | 9.1077e-05 | 9.1077e-05 | 9.1077e-05 |   0.0 |  0.00
Modify  | 0.54393    | 0.54393    | 0.54393    |   0.0 |  1.49
Other   |            | 0.06992    |            |       |  0.19

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:      688342.0 ave      688342 max      688342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688342
Ave neighs/atom = 86.042750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.054998852123, Press = 5.69779129349363
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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -58339.95    -58339.95    -58662.23    -58662.23    311.69745    311.69745    45371.537    45371.537   -2797.4648   -2797.4648 
   19000   -58339.974   -58339.974   -58659.769   -58659.769    309.29399    309.29399    45314.141    45314.141    2712.8278    2712.8278 
Loop time of 36.5637 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.363 ns/day, 10.157 hours/ns, 27.350 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    | 35.88      | 35.88      | 35.88      |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070029   | 0.070029   | 0.070029   |   0.0 |  0.19
Output  | 9.2169e-05 | 9.2169e-05 | 9.2169e-05 |   0.0 |  0.00
Modify  | 0.54395    | 0.54395    | 0.54395    |   0.0 |  1.49
Other   |            | 0.06966    |            |       |  0.19

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:      688292.0 ave      688292 max      688292 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688292
Ave neighs/atom = 86.036500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.074554909258, Press = 1.74261438698338
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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -58339.974   -58339.974   -58659.769   -58659.769    309.29399    309.29399    45314.141    45314.141    2712.8278    2712.8278 
   20000   -58331.712   -58331.712   -58657.098   -58657.098    314.70092    314.70092    45350.969    45350.969   -761.85173   -761.85173 
Loop time of 36.6146 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.360 ns/day, 10.171 hours/ns, 27.312 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    | 35.929     | 35.929     | 35.929     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070398   | 0.070398   | 0.070398   |   0.0 |  0.19
Output  | 0.00012419 | 0.00012419 | 0.00012419 |   0.0 |  0.00
Modify  | 0.54536    | 0.54536    | 0.54536    |   0.0 |  1.49
Other   |            | 0.0697     |            |       |  0.19

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:      688338.0 ave      688338 max      688338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688338
Ave neighs/atom = 86.042250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.031751977825, Press = -0.603610918627717
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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -58331.712   -58331.712   -58657.098   -58657.098    314.70092    314.70092    45350.969    45350.969   -761.85173   -761.85173 
   21000   -58340.147   -58340.147   -58664.121   -58664.121    313.33555    313.33555    45340.115    45340.115    193.22137    193.22137 
Loop time of 36.5963 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.361 ns/day, 10.166 hours/ns, 27.325 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    | 35.912     | 35.912     | 35.912     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070033   | 0.070033   | 0.070033   |   0.0 |  0.19
Output  | 9.1316e-05 | 9.1316e-05 | 9.1316e-05 |   0.0 |  0.00
Modify  | 0.54501    | 0.54501    | 0.54501    |   0.0 |  1.49
Other   |            | 0.06942    |            |       |  0.19

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:      688302.0 ave      688302 max      688302 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688302
Ave neighs/atom = 86.037750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.999153233619, Press = 2.09579371790196
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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -58340.147   -58340.147   -58664.121   -58664.121    313.33555    313.33555    45340.115    45340.115    193.22137    193.22137 
   22000   -58335.612   -58335.612   -58659.534   -58659.534    313.28493    313.28493    45335.893    45335.893    793.21509    793.21509 
Loop time of 36.5759 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.362 ns/day, 10.160 hours/ns, 27.340 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    | 35.891     | 35.891     | 35.891     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070527   | 0.070527   | 0.070527   |   0.0 |  0.19
Output  | 9.0622e-05 | 9.0622e-05 | 9.0622e-05 |   0.0 |  0.00
Modify  | 0.54438    | 0.54438    | 0.54438    |   0.0 |  1.49
Other   |            | 0.06948    |            |       |  0.19

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:      688278.0 ave      688278 max      688278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688278
Ave neighs/atom = 86.034750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.025059600405, Press = -0.569210053012973
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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -58335.612   -58335.612   -58659.534   -58659.534    313.28493    313.28493    45335.893    45335.893    793.21509    793.21509 
   23000   -58337.792   -58337.792   -58661.854   -58661.854     313.4209     313.4209    45360.979    45360.979   -1985.4402   -1985.4402 
Loop time of 36.5548 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.364 ns/day, 10.154 hours/ns, 27.356 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    | 35.87      | 35.87      | 35.87      |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070335   | 0.070335   | 0.070335   |   0.0 |  0.19
Output  | 0.00012529 | 0.00012529 | 0.00012529 |   0.0 |  0.00
Modify  | 0.54492    | 0.54492    | 0.54492    |   0.0 |  1.49
Other   |            | 0.0695     |            |       |  0.19

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:      688356.0 ave      688356 max      688356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688356
Ave neighs/atom = 86.044500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
45342.9212075103

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0