# 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 = 0.005 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 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_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   -58636.218   -58636.218       -58960       -58960       313.15       313.15    44984.227    44984.227    7687.8472    7687.8472 
    1000   -58284.033   -58284.033   -58608.893   -58608.893     314.1935     314.1935    45347.549    45347.549   -2971.4655   -2971.4655 
Loop time of 296.819 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.291 ns/day, 82.450 hours/ns, 3.369 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    | 295.07     | 295.07     | 295.07     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28672    | 0.28672    | 0.28672    |   0.0 |  0.10
Output  | 0.00026674 | 0.00026674 | 0.00026674 |   0.0 |  0.00
Modify  | 1.2944     | 1.2944     | 1.2944     |   0.0 |  0.44
Other   |            | 0.1687     |            |       |  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   -58284.033   -58284.033   -58608.893   -58608.893     314.1935     314.1935    45347.549    45347.549   -2971.4655   -2971.4655 
    2000   -58317.375   -58317.375   -58632.554   -58632.554    304.82921    304.82921    45287.317    45287.317    987.13559    987.13559 
Loop time of 302.036 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 83.899 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    | 300.3      | 300.3      | 300.3      |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28496    | 0.28496    | 0.28496    |   0.0 |  0.09
Output  | 0.00025969 | 0.00025969 | 0.00025969 |   0.0 |  0.00
Modify  | 1.2868     | 1.2868     | 1.2868     |   0.0 |  0.43
Other   |            | 0.1662     |            |       |  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:  1.01313e+06 ave 1.01313e+06 max 1.01313e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013132
Ave neighs/atom = 126.64150
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   -58317.375   -58317.375   -58632.554   -58632.554    304.82921    304.82921    45287.317    45287.317    987.13559    987.13559 
    3000   -58303.458   -58303.458   -58628.488   -58628.488    314.35637    314.35637    45301.466    45301.466    194.53216    194.53216 
Loop time of 302.156 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 83.932 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    | 300.42     | 300.42     | 300.42     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28607    | 0.28607    | 0.28607    |   0.0 |  0.09
Output  | 0.00026153 | 0.00026153 | 0.00026153 |   0.0 |  0.00
Modify  | 1.287      | 1.287      | 1.287      |   0.0 |  0.43
Other   |            | 0.1662     |            |       |  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:  1.01476e+06 ave 1.01476e+06 max 1.01476e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1014764
Ave neighs/atom = 126.84550
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   -58303.458   -58303.458   -58628.488   -58628.488    314.35637    314.35637    45301.466    45301.466    194.53216    194.53216 
    4000   -58306.354   -58306.354   -58630.635   -58630.635     313.6318     313.6318     45309.06     45309.06   -622.84159   -622.84159 
Loop time of 301.918 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 83.866 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    | 300.18     | 300.18     | 300.18     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28664    | 0.28664    | 0.28664    |   0.0 |  0.09
Output  | 0.00026651 | 0.00026651 | 0.00026651 |   0.0 |  0.00
Modify  | 1.2859     | 1.2859     | 1.2859     |   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:  1.01426e+06 ave 1.01426e+06 max 1.01426e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1014256
Ave neighs/atom = 126.78200
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   -58306.354   -58306.354   -58630.635   -58630.635     313.6318     313.6318     45309.06     45309.06   -622.84159   -622.84159 
    5000   -58311.454   -58311.454   -58633.621   -58633.621    311.58864    311.58864    45277.835    45277.835    2064.4647    2064.4647 
Loop time of 301.602 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 83.778 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    | 299.86     | 299.86     | 299.86     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28471    | 0.28471    | 0.28471    |   0.0 |  0.09
Output  | 0.00022592 | 0.00022592 | 0.00022592 |   0.0 |  0.00
Modify  | 1.2916     | 1.2916     | 1.2916     |   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:  1.01360e+06 ave  1.0136e+06 max  1.0136e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013604
Ave neighs/atom = 126.70050
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 = 312.45331905341, Press = -588.383254238317
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   -58311.454   -58311.454   -58633.621   -58633.621    311.58864    311.58864    45277.835    45277.835    2064.4647    2064.4647 
    6000   -58301.159   -58301.159   -58625.589   -58625.589    313.77621    313.77621    45344.056    45344.056   -3761.2892   -3761.2892 
Loop time of 302.102 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 83.917 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    | 300.33     | 300.33     | 300.33     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28744    | 0.28744    | 0.28744    |   0.0 |  0.10
Output  | 0.00028421 | 0.00028421 | 0.00028421 |   0.0 |  0.00
Modify  | 1.3219     | 1.3219     | 1.3219     |   0.0 |  0.44
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:  1.01487e+06 ave 1.01487e+06 max 1.01487e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1014866
Ave neighs/atom = 126.85825
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 = 312.7347260736, Press = -65.2094701701261
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   -58301.159   -58301.159   -58625.589   -58625.589    313.77621    313.77621    45344.056    45344.056   -3761.2892   -3761.2892 
    7000   -58312.995   -58312.995   -58633.981   -58633.981    310.44617    310.44617    45264.009    45264.009    3245.0989    3245.0989 
Loop time of 301.533 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    | 299.76     | 299.76     | 299.76     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2846     | 0.2846     | 0.2846     |   0.0 |  0.09
Output  | 0.00022631 | 0.00022631 | 0.00022631 |   0.0 |  0.00
Modify  | 1.3219     | 1.3219     | 1.3219     |   0.0 |  0.44
Other   |            | 0.1667     |            |       |  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:  1.01226e+06 ave 1.01226e+06 max 1.01226e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012260
Ave neighs/atom = 126.53250
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 = 312.970957805283, Press = 18.0747283707308
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   -58312.995   -58312.995   -58633.981   -58633.981    310.44617    310.44617    45264.009    45264.009    3245.0989    3245.0989 
    8000   -58303.081   -58303.081   -58633.848   -58633.848     319.9063     319.9063    45311.131    45311.131   -999.76726   -999.76726 
Loop time of 302.251 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 83.959 hours/ns, 3.309 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    | 300.48     | 300.48     | 300.48     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28729    | 0.28729    | 0.28729    |   0.0 |  0.10
Output  | 0.0002819  | 0.0002819  | 0.0002819  |   0.0 |  0.00
Modify  | 1.3214     | 1.3214     | 1.3214     |   0.0 |  0.44
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:  1.01520e+06 ave  1.0152e+06 max  1.0152e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1015198
Ave neighs/atom = 126.89975
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 = 313.099220445873, Press = -35.1949929099259
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   -58303.081   -58303.081   -58633.848   -58633.848     319.9063     319.9063    45311.131    45311.131   -999.76726   -999.76726 
    9000   -58309.023   -58309.023   -58630.831   -58630.831    311.24074    311.24074    45306.459    45306.459   -553.87894   -553.87894 
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    | 300.01     | 300.01     | 300.01     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28772    | 0.28772    | 0.28772    |   0.0 |  0.10
Output  | 0.00023185 | 0.00023185 | 0.00023185 |   0.0 |  0.00
Modify  | 1.3258     | 1.3258     | 1.3258     |   0.0 |  0.44
Other   |            | 0.1667     |            |       |  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:  1.01362e+06 ave 1.01362e+06 max 1.01362e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013622
Ave neighs/atom = 126.70275
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 = 313.012003321271, Press = -3.34296633058735
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   -58309.023   -58309.023   -58630.831   -58630.831    311.24074    311.24074    45306.459    45306.459   -553.87894   -553.87894 
   10000    -58310.03    -58310.03   -58636.807   -58636.807     316.0467     316.0467    45287.642    45287.642    919.90773    919.90773 
Loop time of 302.039 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 83.900 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    | 300.26     | 300.26     | 300.26     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28903    | 0.28903    | 0.28903    |   0.0 |  0.10
Output  | 0.00022734 | 0.00022734 | 0.00022734 |   0.0 |  0.00
Modify  | 1.3233     | 1.3233     | 1.3233     |   0.0 |  0.44
Other   |            | 0.1676     |            |       |  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:  1.01412e+06 ave 1.01412e+06 max 1.01412e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1014116
Ave neighs/atom = 126.76450
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 = 313.120869484208, Press = -12.1452489410664
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    -58310.03    -58310.03   -58636.807   -58636.807     316.0467     316.0467    45287.642    45287.642    919.90773    919.90773 
   11000   -58301.105   -58301.105   -58625.278   -58625.278    313.52839    313.52839    45324.452    45324.452   -1848.0189   -1848.0189 
Loop time of 302.052 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    | 300.27     | 300.27     | 300.27     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28933    | 0.28933    | 0.28933    |   0.0 |  0.10
Output  | 0.00022813 | 0.00022813 | 0.00022813 |   0.0 |  0.00
Modify  | 1.3226     | 1.3226     | 1.3226     |   0.0 |  0.44
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:  1.01393e+06 ave 1.01393e+06 max 1.01393e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013930
Ave neighs/atom = 126.74125
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 = 313.120106168494, Press = -7.52743081204696
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   -58301.105   -58301.105   -58625.278   -58625.278    313.52839    313.52839    45324.452    45324.452   -1848.0189   -1848.0189 
   12000    -58309.29    -58309.29   -58632.429   -58632.429    312.52826    312.52826    45279.222    45279.222    1949.6588    1949.6588 
Loop time of 301.758 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 83.822 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    | 299.98     | 299.98     | 299.98     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28856    | 0.28856    | 0.28856    |   0.0 |  0.10
Output  | 0.00022784 | 0.00022784 | 0.00022784 |   0.0 |  0.00
Modify  | 1.3251     | 1.3251     | 1.3251     |   0.0 |  0.44
Other   |            | 0.1662     |            |       |  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:  1.01288e+06 ave 1.01288e+06 max 1.01288e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012884
Ave neighs/atom = 126.61050
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 = 313.271729674669, Press = -2.87883838617864
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    -58309.29    -58309.29   -58632.429   -58632.429    312.52826    312.52826    45279.222    45279.222    1949.6588    1949.6588 
   13000   -58302.266   -58302.266   -58627.436   -58627.436    314.49221    314.49221    45321.168    45321.168   -1611.7185   -1611.7185 
Loop time of 302.193 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 83.943 hours/ns, 3.309 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    | 300.41     | 300.41     | 300.41     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2885     | 0.2885     | 0.2885     |   0.0 |  0.10
Output  | 0.00028946 | 0.00028946 | 0.00028946 |   0.0 |  0.00
Modify  | 1.3256     | 1.3256     | 1.3256     |   0.0 |  0.44
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:  1.01512e+06 ave 1.01512e+06 max 1.01512e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1015122
Ave neighs/atom = 126.89025
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 = 313.395683237925, Press = -12.1610412517002
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   -58302.266   -58302.266   -58627.436   -58627.436    314.49221    314.49221    45321.168    45321.168   -1611.7185   -1611.7185 
   14000   -58311.619   -58311.619   -58635.107   -58635.107    312.86477    312.86477    45294.859    45294.859    312.70615    312.70615 
Loop time of 301.777 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 83.827 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        | 300        | 300        |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28827    | 0.28827    | 0.28827    |   0.0 |  0.10
Output  | 0.00023275 | 0.00023275 | 0.00023275 |   0.0 |  0.00
Modify  | 1.3244     | 1.3244     | 1.3244     |   0.0 |  0.44
Other   |            | 0.1676     |            |       |  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:  1.01339e+06 ave 1.01339e+06 max 1.01339e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013388
Ave neighs/atom = 126.67350
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 = 313.343417238498, Press = 2.84490274641266
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   -58311.619   -58311.619   -58635.107   -58635.107    312.86477    312.86477    45294.859    45294.859    312.70615    312.70615 
   15000   -58310.477   -58310.477    -58632.74    -58632.74    311.68113    311.68113    45288.013    45288.013    1065.2689    1065.2689 
Loop time of 301.835 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 83.843 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    | 300.05     | 300.05     | 300.05     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28816    | 0.28816    | 0.28816    |   0.0 |  0.10
Output  | 0.00046573 | 0.00046573 | 0.00046573 |   0.0 |  0.00
Modify  | 1.3275     | 1.3275     | 1.3275     |   0.0 |  0.44
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:  1.01428e+06 ave 1.01428e+06 max 1.01428e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1014278
Ave neighs/atom = 126.78475
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 = 313.312657562081, Press = -10.8108960392921
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   -58310.477   -58310.477    -58632.74    -58632.74    311.68113    311.68113    45288.013    45288.013    1065.2689    1065.2689 
   16000    -58307.51    -58307.51    -58628.71    -58628.71    310.65293    310.65293    45325.071    45325.071   -2207.5599   -2207.5599 
Loop time of 302.054 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 83.904 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    | 300.28     | 300.28     | 300.28     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28683    | 0.28683    | 0.28683    |   0.0 |  0.09
Output  | 0.00027421 | 0.00027421 | 0.00027421 |   0.0 |  0.00
Modify  | 1.3231     | 1.3231     | 1.3231     |   0.0 |  0.44
Other   |            | 0.1664     |            |       |  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:  1.01465e+06 ave 1.01465e+06 max 1.01465e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1014648
Ave neighs/atom = 126.83100
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 = 313.146010621884, Press = -0.378069491588404
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    -58307.51    -58307.51    -58628.71    -58628.71    310.65293    310.65293    45325.071    45325.071   -2207.5599   -2207.5599 
   17000   -58311.373   -58311.373   -58633.853   -58633.853    311.89123    311.89123    45265.196    45265.196    3292.3692    3292.3692 
Loop time of 301.824 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 83.840 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    | 300.05     | 300.05     | 300.05     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28557    | 0.28557    | 0.28557    |   0.0 |  0.09
Output  | 0.00027914 | 0.00027914 | 0.00027914 |   0.0 |  0.00
Modify  | 1.3214     | 1.3214     | 1.3214     |   0.0 |  0.44
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:  1.01274e+06 ave 1.01274e+06 max 1.01274e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012742
Ave neighs/atom = 126.59275
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 = 313.136391110136, Press = -4.2656436575141
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   -58311.373   -58311.373   -58633.853   -58633.853    311.89123    311.89123    45265.196    45265.196    3292.3692    3292.3692 
   18000   -58303.813   -58303.813   -58630.831   -58630.831    316.27969    316.27969    45329.448    45329.448   -2721.0549   -2721.0549 
Loop time of 301.692 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 83.803 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    | 0.28077    | 0.28077    | 0.28077    |   0.0 |  0.09
Output  | 0.00022435 | 0.00022435 | 0.00022435 |   0.0 |  0.00
Modify  | 1.3157     | 1.3157     | 1.3157     |   0.0 |  0.44
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:  1.01561e+06 ave 1.01561e+06 max 1.01561e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1015612
Ave neighs/atom = 126.95150
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 = 313.021806827909, Press = -5.79066244741845
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   -58303.813   -58303.813   -58630.831   -58630.831    316.27969    316.27969    45329.448    45329.448   -2721.0549   -2721.0549 
   19000   -58310.232   -58310.232   -58637.082   -58637.082    316.11741    316.11741    45291.952    45291.952     430.5238     430.5238 
Loop time of 301.401 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    | 299.63     | 299.63     | 299.63     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28174    | 0.28174    | 0.28174    |   0.0 |  0.09
Output  | 0.00022395 | 0.00022395 | 0.00022395 |   0.0 |  0.00
Modify  | 1.3251     | 1.3251     | 1.3251     |   0.0 |  0.44
Other   |            | 0.1647     |            |       |  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:  1.01303e+06 ave 1.01303e+06 max 1.01303e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013030
Ave neighs/atom = 126.62875
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 = 313.021383344875, Press = -1.63511358099751
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   -58310.232   -58310.232   -58637.082   -58637.082    316.11741    316.11741    45291.952    45291.952     430.5238     430.5238 
   20000   -58303.535   -58303.535   -58628.714   -58628.714    314.50073    314.50073    45304.034    45304.034   -101.62785   -101.62785 
Loop time of 301.644 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 83.790 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    | 299.87     | 299.87     | 299.87     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28331    | 0.28331    | 0.28331    |   0.0 |  0.09
Output  | 0.00022685 | 0.00022685 | 0.00022685 |   0.0 |  0.00
Modify  | 1.3245     | 1.3245     | 1.3245     |   0.0 |  0.44
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:  1.01382e+06 ave 1.01382e+06 max 1.01382e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013820
Ave neighs/atom = 126.72750
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 = 313.019924756962, Press = -4.49892270362577
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   -58303.535   -58303.535   -58628.714   -58628.714    314.50073    314.50073    45304.034    45304.034   -101.62785   -101.62785 
   21000   -58306.159   -58306.159   -58629.589   -58629.589    312.80893    312.80893    45310.973    45310.973   -816.70854   -816.70854 
Loop time of 301.77 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 83.825 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        | 300        | 300        |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28059    | 0.28059    | 0.28059    |   0.0 |  0.09
Output  | 0.00022698 | 0.00022698 | 0.00022698 |   0.0 |  0.00
Modify  | 1.3226     | 1.3226     | 1.3226     |   0.0 |  0.44
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:  1.01405e+06 ave 1.01405e+06 max 1.01405e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1014048
Ave neighs/atom = 126.75600
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 = 312.991061347527, Press = -2.04120100120379
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 
   21000   -58306.159   -58306.159   -58629.589   -58629.589    312.80893    312.80893    45310.973    45310.973   -816.70854   -816.70854 
   22000   -58306.268   -58306.268   -58632.186   -58632.186    315.21603    315.21603     45280.54     45280.54    1967.9547    1967.9547 
Loop time of 301.623 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 83.784 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    | 299.85     | 299.85     | 299.85     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28211    | 0.28211    | 0.28211    |   0.0 |  0.09
Output  | 0.00022554 | 0.00022554 | 0.00022554 |   0.0 |  0.00
Modify  | 1.3248     | 1.3248     | 1.3248     |   0.0 |  0.44
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:  1.01348e+06 ave 1.01348e+06 max 1.01348e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013482
Ave neighs/atom = 126.68525
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 = 312.956107635299, Press = -2.8956660379185
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 
   22000   -58306.268   -58306.268   -58632.186   -58632.186    315.21603    315.21603     45280.54     45280.54    1967.9547    1967.9547 
   23000   -58306.248   -58306.248   -58629.167   -58629.167    312.31539    312.31539    45339.513    45339.513   -3640.4428   -3640.4428 
Loop time of 302.084 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 83.912 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    | 300.31     | 300.31     | 300.31     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28251    | 0.28251    | 0.28251    |   0.0 |  0.09
Output  | 0.00022762 | 0.00022762 | 0.00022762 |   0.0 |  0.00
Modify  | 1.3256     | 1.3256     | 1.3256     |   0.0 |  0.44
Other   |            | 0.1642     |            |       |  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:  1.01522e+06 ave 1.01522e+06 max 1.01522e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1015216
Ave neighs/atom = 126.90200
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 = 312.893556125744, Press = -5.05533846482078
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 
   23000   -58306.248   -58306.248   -58629.167   -58629.167    312.31539    312.31539    45339.513    45339.513   -3640.4428   -3640.4428 
   24000   -58304.659   -58304.659   -58626.744   -58626.744    311.50898    311.50898    45278.812    45278.812     2390.816     2390.816 
Loop time of 301.669 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 83.797 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    | 299.9      | 299.9      | 299.9      |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28102    | 0.28102    | 0.28102    |   0.0 |  0.09
Output  | 0.00022603 | 0.00022603 | 0.00022603 |   0.0 |  0.00
Modify  | 1.3242     | 1.3242     | 1.3242     |   0.0 |  0.44
Other   |            | 0.1647     |            |       |  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:  1.01216e+06 ave 1.01216e+06 max 1.01216e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012156
Ave neighs/atom = 126.51950
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 = 312.902895741134, Press = 1.65547191863252
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 
   24000   -58304.659   -58304.659   -58626.744   -58626.744    311.50898    311.50898    45278.812    45278.812     2390.816     2390.816 
   25000   -58305.548   -58305.548    -58629.69    -58629.69    313.49858    313.49858    45303.165    45303.165   -64.506961   -64.506961 
Loop time of 302.109 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 83.919 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    | 300.34     | 300.34     | 300.34     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28301    | 0.28301    | 0.28301    |   0.0 |  0.09
Output  | 0.00029107 | 0.00029107 | 0.00029107 |   0.0 |  0.00
Modify  | 1.3203     | 1.3203     | 1.3203     |   0.0 |  0.44
Other   |            | 0.1647     |            |       |  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:  1.01570e+06 ave  1.0157e+06 max  1.0157e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1015696
Ave neighs/atom = 126.96200
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 = 312.899649800278, Press = -5.28298497749019
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 
   25000   -58305.548   -58305.548    -58629.69    -58629.69    313.49858    313.49858    45303.165    45303.165   -64.506961   -64.506961 
   26000   -58307.575   -58307.575   -58630.669   -58630.669    312.48461    312.48461    45306.314    45306.314   -435.18933   -435.18933 
Loop time of 302.026 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 83.896 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    | 300.26     | 300.26     | 300.26     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28256    | 0.28256    | 0.28256    |   0.0 |  0.09
Output  | 0.00022663 | 0.00022663 | 0.00022663 |   0.0 |  0.00
Modify  | 1.3194     | 1.3194     | 1.3194     |   0.0 |  0.44
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:  1.01449e+06 ave 1.01449e+06 max 1.01449e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1014490
Ave neighs/atom = 126.81125
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 = 312.985376649111, Press = -0.394063243695633
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 
   26000   -58307.575   -58307.575   -58630.669   -58630.669    312.48461    312.48461    45306.314    45306.314   -435.18933   -435.18933 
   27000   -58301.617   -58301.617   -58631.497   -58631.497    319.04764    319.04764    45298.261    45298.261    385.70149    385.70149 
Loop time of 302.05 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    | 300.28     | 300.28     | 300.28     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28123    | 0.28123    | 0.28123    |   0.0 |  0.09
Output  | 0.00022677 | 0.00022677 | 0.00022677 |   0.0 |  0.00
Modify  | 1.3205     | 1.3205     | 1.3205     |   0.0 |  0.44
Other   |            | 0.1647     |            |       |  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 = 1014030
Ave neighs/atom = 126.75375
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 = 312.9973914335, Press = -2.77316595403985
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 
   27000   -58301.617   -58301.617   -58631.497   -58631.497    319.04764    319.04764    45298.261    45298.261    385.70149    385.70149 
   28000   -58307.003   -58307.003   -58627.969   -58627.969    310.42617    310.42617    45304.958    45304.958   -171.91435   -171.91435 
Loop time of 302.069 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 83.908 hours/ns, 3.311 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 300.3      | 300.3      | 300.3      |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28299    | 0.28299    | 0.28299    |   0.0 |  0.09
Output  | 0.00023016 | 0.00023016 | 0.00023016 |   0.0 |  0.00
Modify  | 1.321      | 1.321      | 1.321      |   0.0 |  0.44
Other   |            | 0.1636     |            |       |  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:  1.01425e+06 ave 1.01425e+06 max 1.01425e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1014246
Ave neighs/atom = 126.78075
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 = 313.024112007379, Press = -2.02321751375946
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 
   28000   -58307.003   -58307.003   -58627.969   -58627.969    310.42617    310.42617    45304.958    45304.958   -171.91435   -171.91435 
   29000   -58305.022   -58305.022    -58634.32    -58634.32    318.48509    318.48509    45297.587    45297.587    196.35384    196.35384 
Loop time of 302.004 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 83.890 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    | 300.23     | 300.23     | 300.23     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28263    | 0.28263    | 0.28263    |   0.0 |  0.09
Output  | 0.00022633 | 0.00022633 | 0.00022633 |   0.0 |  0.00
Modify  | 1.3239     | 1.3239     | 1.3239     |   0.0 |  0.44
Other   |            | 0.1645     |            |       |  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:  1.01377e+06 ave 1.01377e+06 max 1.01377e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013768
Ave neighs/atom = 126.72100
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 = 313.090438063375, Press = -1.91677652060705
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 
   29000   -58305.022   -58305.022    -58634.32    -58634.32    318.48509    318.48509    45297.587    45297.587    196.35384    196.35384 
   30000   -58309.505   -58309.505   -58629.752   -58629.752     309.7312     309.7312    45305.841    45305.841   -331.76226   -331.76226 
Loop time of 301.746 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 83.818 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    | 299.98     | 299.98     | 299.98     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28241    | 0.28241    | 0.28241    |   0.0 |  0.09
Output  | 0.00028585 | 0.00028585 | 0.00028585 |   0.0 |  0.00
Modify  | 1.324      | 1.324      | 1.324      |   0.0 |  0.44
Other   |            | 0.1637     |            |       |  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:  1.01424e+06 ave 1.01424e+06 max 1.01424e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1014240
Ave neighs/atom = 126.78000
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 = 313.115000896922, Press = -3.21079972263163
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 
   30000   -58309.505   -58309.505   -58629.752   -58629.752     309.7312     309.7312    45305.841    45305.841   -331.76226   -331.76226 
   31000   -58302.183   -58302.183   -58628.388   -58628.388    315.49329    315.49329    45304.225    45304.225   -4.9573185   -4.9573185 
Loop time of 301.528 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.287 ns/day, 83.758 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    | 299.76     | 299.76     | 299.76     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28585    | 0.28585    | 0.28585    |   0.0 |  0.09
Output  | 0.00028832 | 0.00028832 | 0.00028832 |   0.0 |  0.00
Modify  | 1.3234     | 1.3234     | 1.3234     |   0.0 |  0.44
Other   |            | 0.163      |            |       |  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:  1.01416e+06 ave 1.01416e+06 max 1.01416e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1014164
Ave neighs/atom = 126.77050
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
45301.0886611345

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0