# 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 3.5564776659011836*${_u_distance}
variable latticeconst_converted equal 3.5564776659011836*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.55647766590118
Lattice spacing in x,y,z = 3.5564777 3.5564777 3.5564777
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 (35.564777 35.564777 35.564777)
  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 (35.564777 35.564777 35.564777)
  create_atoms CPU = 0.007 seconds

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

kim_interactions C

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

kim interactions C
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_001
pair_coeff * * C
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 12.0107

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 44984.2265010191    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2265010191/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2265010191/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2265010191/(1*1*${_u_distance})
variable      V0_metal equal 44984.2265010191/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 44984.2265010191*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 44984.2265010191 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_856956178669_001#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.506 | 9.506 | 9.506 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -58656.897   -58656.897       -58960       -58960       293.15       293.15    44984.227    44984.227    7196.8385    7196.8385 
    1000   -58327.354   -58327.354   -58630.405   -58630.405    293.09993    293.09993    45275.238    45275.238    1980.7036    1980.7036 
Loop time of 297.344 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.291 ns/day, 82.596 hours/ns, 3.363 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    | 295.59     | 295.59     | 295.59     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2889     | 0.2889     | 0.2889     |   0.0 |  0.10
Output  | 0.00026195 | 0.00026195 | 0.00026195 |   0.0 |  0.00
Modify  | 1.2959     | 1.2959     | 1.2959     |   0.0 |  0.44
Other   |            | 0.1679     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      976000.0 ave      976000 max      976000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 976000
Ave neighs/atom = 122.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -58327.354   -58327.354   -58630.405   -58630.405    293.09993    293.09993    45275.238    45275.238    1980.7036    1980.7036 
    2000   -58358.525   -58358.525   -58652.981   -58652.981    284.78648    284.78648    45288.184    45288.184   -1018.5971   -1018.5971 
Loop time of 302.27 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 83.964 hours/ns, 3.308 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    | 300.55     | 300.55     | 300.55     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28383    | 0.28383    | 0.28383    |   0.0 |  0.09
Output  | 0.0003257  | 0.0003257  | 0.0003257  |   0.0 |  0.00
Modify  | 1.2746     | 1.2746     | 1.2746     |   0.0 |  0.42
Other   |            | 0.1643     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01543e+06 ave 1.01543e+06 max 1.01543e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1015428
Ave neighs/atom = 126.92850
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -58358.525   -58358.525   -58652.981   -58652.981    284.78648    284.78648    45288.184    45288.184   -1018.5971   -1018.5971 
    3000   -58345.617   -58345.617   -58648.989   -58648.989     293.4109     293.4109    45293.881    45293.881   -1006.3748   -1006.3748 
Loop time of 301.752 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 83.820 hours/ns, 3.314 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    | 300.03     | 300.03     | 300.03     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28414    | 0.28414    | 0.28414    |   0.0 |  0.09
Output  | 0.00026282 | 0.00026282 | 0.00026282 |   0.0 |  0.00
Modify  | 1.2725     | 1.2725     | 1.2725     |   0.0 |  0.42
Other   |            | 0.1633     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01340e+06 ave  1.0134e+06 max  1.0134e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013398
Ave neighs/atom = 126.67475
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -58345.617   -58345.617   -58648.989   -58648.989     293.4109     293.4109    45293.881    45293.881   -1006.3748   -1006.3748 
    4000   -58348.227   -58348.227   -58652.772   -58652.772    294.54501    294.54501    45280.908    45280.908   -5.3450398   -5.3450398 
Loop time of 301.404 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.287 ns/day, 83.723 hours/ns, 3.318 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    | 299.68     | 299.68     | 299.68     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28459    | 0.28459    | 0.28459    |   0.0 |  0.09
Output  | 0.00031843 | 0.00031843 | 0.00031843 |   0.0 |  0.00
Modify  | 1.2733     | 1.2733     | 1.2733     |   0.0 |  0.42
Other   |            | 0.1643     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01299e+06 ave 1.01299e+06 max 1.01299e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012990
Ave neighs/atom = 126.62375
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -58348.227   -58348.227   -58652.772   -58652.772    294.54501    294.54501    45280.908    45280.908   -5.3450398   -5.3450398 
    5000   -58353.054   -58353.054   -58657.659   -58657.659    294.60306    294.60306     45255.57     45255.57    2129.8023    2129.8023 
Loop time of 301.571 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.287 ns/day, 83.770 hours/ns, 3.316 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    | 299.85     | 299.85     | 299.85     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28361    | 0.28361    | 0.28361    |   0.0 |  0.09
Output  | 0.00022558 | 0.00022558 | 0.00022558 |   0.0 |  0.00
Modify  | 1.2766     | 1.2766     | 1.2766     |   0.0 |  0.42
Other   |            | 0.1644     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01355e+06 ave 1.01355e+06 max 1.01355e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013554
Ave neighs/atom = 126.69425
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 = 292.764875054883, Press = -88.1967143864381
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -58353.054   -58353.054   -58657.659   -58657.659    294.60306    294.60306     45255.57     45255.57    2129.8023    2129.8023 
    6000   -58343.312   -58343.312   -58647.512   -58647.512    294.21071    294.21071    45256.379    45256.379    2631.0825    2631.0825 
Loop time of 301.864 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 83.851 hours/ns, 3.313 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    | 300.11     | 300.11     | 300.11     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28385    | 0.28385    | 0.28385    |   0.0 |  0.09
Output  | 0.00022407 | 0.00022407 | 0.00022407 |   0.0 |  0.00
Modify  | 1.3059     | 1.3059     | 1.3059     |   0.0 |  0.43
Other   |            | 0.1641     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01483e+06 ave 1.01483e+06 max 1.01483e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1014832
Ave neighs/atom = 126.85400
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 = 292.778596648094, Press = -82.2526261461233
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -58343.312   -58343.312   -58647.512   -58647.512    294.21071    294.21071    45256.379    45256.379    2631.0825    2631.0825 
    7000   -58354.548   -58354.548   -58652.877   -58652.877    288.53305    288.53305    45296.748    45296.748   -1731.7657   -1731.7657 
Loop time of 302.051 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 83.903 hours/ns, 3.311 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    | 300.29     | 300.29     | 300.29     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28555    | 0.28555    | 0.28555    |   0.0 |  0.09
Output  | 0.00023082 | 0.00023082 | 0.00023082 |   0.0 |  0.00
Modify  | 1.3066     | 1.3066     | 1.3066     |   0.0 |  0.43
Other   |            | 0.1638     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01508e+06 ave 1.01508e+06 max 1.01508e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1015084
Ave neighs/atom = 126.88550
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.980363833765, Press = -58.8804687051995
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -58354.548   -58354.548   -58652.877   -58652.877    288.53305    288.53305    45296.748    45296.748   -1731.7657   -1731.7657 
    8000    -58345.16    -58345.16   -58649.522   -58649.522    294.36704    294.36704     45304.36     45304.36   -2065.2002   -2065.2002 
Loop time of 301.534 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.287 ns/day, 83.759 hours/ns, 3.316 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    | 299.78     | 299.78     | 299.78     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28543    | 0.28543    | 0.28543    |   0.0 |  0.09
Output  | 0.00022484 | 0.00022484 | 0.00022484 |   0.0 |  0.00
Modify  | 1.307      | 1.307      | 1.307      |   0.0 |  0.43
Other   |            | 0.1649     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01276e+06 ave 1.01276e+06 max 1.01276e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012760
Ave neighs/atom = 126.59500
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 = 293.104942597015, Press = -10.6752698398731
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -58345.16    -58345.16   -58649.522   -58649.522    294.36704    294.36704     45304.36     45304.36   -2065.2002   -2065.2002 
    9000   -58350.582   -58350.582   -58655.274   -58655.274    294.68662    294.68662     45285.18     45285.18   -620.80803   -620.80803 
Loop time of 301.306 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.287 ns/day, 83.696 hours/ns, 3.319 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    | 299.55     | 299.55     | 299.55     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28623    | 0.28623    | 0.28623    |   0.0 |  0.09
Output  | 0.00022695 | 0.00022695 | 0.00022695 |   0.0 |  0.00
Modify  | 1.3061     | 1.3061     | 1.3061     |   0.0 |  0.43
Other   |            | 0.1646     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01301e+06 ave 1.01301e+06 max 1.01301e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013012
Ave neighs/atom = 126.62650
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 = 293.026817273555, Press = -0.429889567487638
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -58350.582   -58350.582   -58655.274   -58655.274    294.68662    294.68662     45285.18     45285.18   -620.80803   -620.80803 
   10000   -58352.017   -58352.017   -58651.712   -58651.712    289.85363    289.85363    45267.111    45267.111    1315.8691    1315.8691 
Loop time of 301.493 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.287 ns/day, 83.748 hours/ns, 3.317 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    | 299.74     | 299.74     | 299.74     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28536    | 0.28536    | 0.28536    |   0.0 |  0.09
Output  | 0.00027099 | 0.00027099 | 0.00027099 |   0.0 |  0.00
Modify  | 1.3049     | 1.3049     | 1.3049     |   0.0 |  0.43
Other   |            | 0.1646     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01311e+06 ave 1.01311e+06 max 1.01311e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013108
Ave neighs/atom = 126.63850
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 = 293.123191650599, Press = -0.461003770781441
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -58352.017   -58352.017   -58651.712   -58651.712    289.85363    289.85363    45267.111    45267.111    1315.8691    1315.8691 
   11000   -58343.511   -58343.511   -58648.764   -58648.764    295.22904    295.22904    45262.216    45262.216    2061.1942    2061.1942 
Loop time of 301.682 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 83.801 hours/ns, 3.315 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    | 299.93     | 299.93     | 299.93     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28672    | 0.28672    | 0.28672    |   0.0 |  0.10
Output  | 0.00023885 | 0.00023885 | 0.00023885 |   0.0 |  0.00
Modify  | 1.3044     | 1.3044     | 1.3044     |   0.0 |  0.43
Other   |            | 0.1657     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01414e+06 ave 1.01414e+06 max 1.01414e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1014140
Ave neighs/atom = 126.76750
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 = 293.084061261373, Press = -8.74235563566048
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -58343.511   -58343.511   -58648.764   -58648.764    295.22904    295.22904    45262.216    45262.216    2061.1942    2061.1942 
   12000   -58351.824   -58351.824    -58651.93    -58651.93    290.25182    290.25182    45283.303    45283.303   -314.62824   -314.62824 
Loop time of 301.832 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 83.842 hours/ns, 3.313 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    | 300.07     | 300.07     | 300.07     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28714    | 0.28714    | 0.28714    |   0.0 |  0.10
Output  | 0.00022876 | 0.00022876 | 0.00022876 |   0.0 |  0.00
Modify  | 1.3068     | 1.3068     | 1.3068     |   0.0 |  0.43
Other   |            | 0.1649     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01505e+06 ave 1.01505e+06 max 1.01505e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1015046
Ave neighs/atom = 126.88075
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 = 293.200879321362, Press = -13.6420546713726
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -58351.824   -58351.824    -58651.93    -58651.93    290.25182    290.25182    45283.303    45283.303   -314.62824   -314.62824 
   13000   -58347.022   -58347.022   -58649.471   -58649.471    292.51729    292.51729    45314.996    45314.996   -3112.7533   -3112.7533 
Loop time of 301.795 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 83.832 hours/ns, 3.314 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    | 300.04     | 300.04     | 300.04     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28436    | 0.28436    | 0.28436    |   0.0 |  0.09
Output  | 0.00022592 | 0.00022592 | 0.00022592 |   0.0 |  0.00
Modify  | 1.3075     | 1.3075     | 1.3075     |   0.0 |  0.43
Other   |            | 0.1652     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01378e+06 ave 1.01378e+06 max 1.01378e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013784
Ave neighs/atom = 126.72300
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 = 293.292053966268, Press = -7.78341827931052
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -58347.022   -58347.022   -58649.471   -58649.471    292.51729    292.51729    45314.996    45314.996   -3112.7533   -3112.7533 
   14000   -58345.659   -58345.659   -58650.559   -58650.559    294.88782    294.88782    45303.847    45303.847   -2100.8387   -2100.8387 
Loop time of 301.957 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 83.877 hours/ns, 3.312 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    | 300.19     | 300.19     | 300.19     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28719    | 0.28719    | 0.28719    |   0.0 |  0.10
Output  | 0.00022707 | 0.00022707 | 0.00022707 |   0.0 |  0.00
Modify  | 1.3158     | 1.3158     | 1.3158     |   0.0 |  0.44
Other   |            | 0.1669     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01222e+06 ave 1.01222e+06 max 1.01222e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012224
Ave neighs/atom = 126.52800
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 = 293.219557958591, Press = 2.72845957357099
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -58345.659   -58345.659   -58650.559   -58650.559    294.88782    294.88782    45303.847    45303.847   -2100.8387   -2100.8387 
   15000    -58356.64    -58356.64   -58655.534   -58655.534    289.07881    289.07881    45262.561    45262.561    1322.8772    1322.8772 
Loop time of 302.139 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 83.927 hours/ns, 3.310 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    | 300.37     | 300.37     | 300.37     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.287      | 0.287      | 0.287      |   0.0 |  0.09
Output  | 0.00055368 | 0.00055368 | 0.00055368 |   0.0 |  0.00
Modify  | 1.3142     | 1.3142     | 1.3142     |   0.0 |  0.43
Other   |            | 0.1665     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01256e+06 ave 1.01256e+06 max 1.01256e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012564
Ave neighs/atom = 126.57050
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 = 293.1735359429, Press = 3.00856924022299
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -58356.64    -58356.64   -58655.534   -58655.534    289.07881    289.07881    45262.561    45262.561    1322.8772    1322.8772 
   16000   -58346.093   -58346.093   -58649.424   -58649.424    293.36983    293.36983    45260.543    45260.543    2223.1344    2223.1344 
Loop time of 302.418 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 84.005 hours/ns, 3.307 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    | 300.65     | 300.65     | 300.65     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28816    | 0.28816    | 0.28816    |   0.0 |  0.10
Output  | 0.00022336 | 0.00022336 | 0.00022336 |   0.0 |  0.00
Modify  | 1.3129     | 1.3129     | 1.3129     |   0.0 |  0.43
Other   |            | 0.1655     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01432e+06 ave 1.01432e+06 max 1.01432e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1014322
Ave neighs/atom = 126.79025
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 = 293.08117187198, Press = -2.46073459466779
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -58346.093   -58346.093   -58649.424   -58649.424    293.36983    293.36983    45260.543    45260.543    2223.1344    2223.1344 
   17000   -58351.113   -58351.113   -58653.371   -58653.371    292.33355    292.33355    45274.273    45274.273    461.03335    461.03335 
Loop time of 302.294 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 83.970 hours/ns, 3.308 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    | 300.53     | 300.53     | 300.53     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28766    | 0.28766    | 0.28766    |   0.0 |  0.10
Output  | 0.00022572 | 0.00022572 | 0.00022572 |   0.0 |  0.00
Modify  | 1.3131     | 1.3131     | 1.3131     |   0.0 |  0.43
Other   |            | 0.1666     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01483e+06 ave 1.01483e+06 max 1.01483e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1014828
Ave neighs/atom = 126.85350
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 = 293.089011290176, Press = -5.45486199079274
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -58351.113   -58351.113   -58653.371   -58653.371    292.33355    292.33355    45274.273    45274.273    461.03335    461.03335 
   18000   -58345.674   -58345.674   -58652.422   -58652.422    296.67546    296.67546    45294.628    45294.628   -1328.7415   -1328.7415 
Loop time of 302.015 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 83.893 hours/ns, 3.311 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    | 300.25     | 300.25     | 300.25     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28696    | 0.28696    | 0.28696    |   0.0 |  0.10
Output  | 0.00022444 | 0.00022444 | 0.00022444 |   0.0 |  0.00
Modify  | 1.3119     | 1.3119     | 1.3119     |   0.0 |  0.43
Other   |            | 0.1663     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01387e+06 ave 1.01387e+06 max 1.01387e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013870
Ave neighs/atom = 126.73375
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 = 293.206070135893, Press = -4.86190711953153
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -58345.674   -58345.674   -58652.422   -58652.422    296.67546    296.67546    45294.628    45294.628   -1328.7415   -1328.7415 
   19000   -58347.735   -58347.735     -58649.5     -58649.5    291.85587    291.85587    45311.686    45311.686   -2831.4178   -2831.4178 
Loop time of 301.126 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.287 ns/day, 83.646 hours/ns, 3.321 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    | 299.36     | 299.36     | 299.36     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28869    | 0.28869    | 0.28869    |   0.0 |  0.10
Output  | 0.00022758 | 0.00022758 | 0.00022758 |   0.0 |  0.00
Modify  | 1.3076     | 1.3076     | 1.3076     |   0.0 |  0.43
Other   |            | 0.165      |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01283e+06 ave 1.01283e+06 max 1.01283e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012834
Ave neighs/atom = 126.60425
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 = 293.22484055411, Press = -0.343565661268987
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -58347.735   -58347.735     -58649.5     -58649.5    291.85587    291.85587    45311.686    45311.686   -2831.4178   -2831.4178 
   20000    -58351.16    -58351.16   -58652.855   -58652.855    291.78871    291.78871    45277.493    45277.493    175.73526    175.73526 
Loop time of 300.929 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.287 ns/day, 83.591 hours/ns, 3.323 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    | 299.17     | 299.17     | 299.17     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28998    | 0.28998    | 0.28998    |   0.0 |  0.10
Output  | 0.00022433 | 0.00022433 | 0.00022433 |   0.0 |  0.00
Modify  | 1.3073     | 1.3073     | 1.3073     |   0.0 |  0.43
Other   |            | 0.1651     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01208e+06 ave 1.01208e+06 max 1.01208e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012084
Ave neighs/atom = 126.51050
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 = 293.313234939674, Press = 5.82939525828929
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -58351.16    -58351.16   -58652.855   -58652.855    291.78871    291.78871    45277.493    45277.493    175.73526    175.73526 
   21000   -58344.899   -58344.899   -58653.014   -58653.014    297.99657    297.99657    45253.527    45253.527    2707.2205    2707.2205 
Loop time of 301.335 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.287 ns/day, 83.704 hours/ns, 3.319 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    | 299.57     | 299.57     | 299.57     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29012    | 0.29012    | 0.29012    |   0.0 |  0.10
Output  | 0.0002774  | 0.0002774  | 0.0002774  |   0.0 |  0.00
Modify  | 1.3097     | 1.3097     | 1.3097     |   0.0 |  0.43
Other   |            | 0.1651     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01403e+06 ave 1.01403e+06 max 1.01403e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1014032
Ave neighs/atom = 126.75400
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
45280.6351761478

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0