# 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 0 0) 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 0 0) 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_002
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_002#item-citation

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

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 306.01 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.282 ns/day, 85.003 hours/ns, 3.268 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    | 304.19     | 304.19     | 304.19     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29717    | 0.29717    | 0.29717    |   0.0 |  0.10
Output  | 0.00028445 | 0.00028445 | 0.00028445 |   0.0 |  0.00
Modify  | 1.3558     | 1.3558     | 1.3558     |   0.0 |  0.44
Other   |            | 0.1679     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       976000 ave      976000 max      976000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 976000
Ave neighs/atom = 122
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 338.56 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.255 ns/day, 94.045 hours/ns, 2.954 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 336.58     | 336.58     | 336.58     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30937    | 0.30937    | 0.30937    |   0.0 |  0.09
Output  | 0.00029301 | 0.00029301 | 0.00029301 |   0.0 |  0.00
Modify  | 1.4873     | 1.4873     | 1.4873     |   0.0 |  0.44
Other   |            | 0.1808     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 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 = 126.6415
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 304.589 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.284 ns/day, 84.608 hours/ns, 3.283 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    | 302.83     | 302.83     | 302.83     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28656    | 0.28656    | 0.28656    |   0.0 |  0.09
Output  | 0.00028354 | 0.00028354 | 0.00028354 |   0.0 |  0.00
Modify  | 1.3053     | 1.3053     | 1.3053     |   0.0 |  0.43
Other   |            | 0.1648     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 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 = 126.8455
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 330.738 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.261 ns/day, 91.872 hours/ns, 3.024 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 328.82     | 328.82     | 328.82     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30423    | 0.30423    | 0.30423    |   0.0 |  0.09
Output  | 0.00028566 | 0.00028566 | 0.00028566 |   0.0 |  0.00
Modify  | 1.4417     | 1.4417     | 1.4417     |   0.0 |  0.44
Other   |            | 0.1765     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 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 = 126.782
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 358.557 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.241 ns/day, 99.599 hours/ns, 2.789 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    | 356.42     | 356.42     | 356.42     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.3249     | 0.3249     | 0.3249     |   0.0 |  0.09
Output  | 0.00024545 | 0.00024545 | 0.00024545 |   0.0 |  0.00
Modify  | 1.6211     | 1.6211     | 1.6211     |   0.0 |  0.45
Other   |            | 0.1896     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:   1.0136e+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 = 126.7005
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 327.566 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.264 ns/day, 90.991 hours/ns, 3.053 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    | 325.61     | 325.61     | 325.61     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30545    | 0.30545    | 0.30545    |   0.0 |  0.09
Output  | 0.00023935 | 0.00023935 | 0.00023935 |   0.0 |  0.00
Modify  | 1.4719     | 1.4719     | 1.4719     |   0.0 |  0.45
Other   |            | 0.176      |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 301.452 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.287 ns/day, 83.737 hours/ns, 3.317 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    | 299.67     | 299.67     | 299.67     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28704    | 0.28704    | 0.28704    |   0.0 |  0.10
Output  | 0.00029392 | 0.00029392 | 0.00029392 |   0.0 |  0.00
Modify  | 1.3285     | 1.3285     | 1.3285     |   0.0 |  0.44
Other   |            | 0.1647     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 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 = 126.5325
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 304.543 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.284 ns/day, 84.595 hours/ns, 3.284 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 302.74     | 302.74     | 302.74     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29119    | 0.29119    | 0.29119    |   0.0 |  0.10
Output  | 0.00024247 | 0.00024247 | 0.00024247 |   0.0 |  0.00
Modify  | 1.3437     | 1.3437     | 1.3437     |   0.0 |  0.44
Other   |            | 0.1662     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:   1.0152e+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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 304.04 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.284 ns/day, 84.456 hours/ns, 3.289 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 302.24     | 302.24     | 302.24     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29286    | 0.29286    | 0.29286    |   0.0 |  0.10
Output  | 0.00023994 | 0.00023994 | 0.00023994 |   0.0 |  0.00
Modify  | 1.3433     | 1.3433     | 1.3433     |   0.0 |  0.44
Other   |            | 0.1657     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 301.937 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 83.871 hours/ns, 3.312 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    | 300.15     | 300.15     | 300.15     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28814    | 0.28814    | 0.28814    |   0.0 |  0.10
Output  | 0.00029426 | 0.00029426 | 0.00029426 |   0.0 |  0.00
Modify  | 1.3307     | 1.3307     | 1.3307     |   0.0 |  0.44
Other   |            | 0.1639     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 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 = 126.7645
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 349.696 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.247 ns/day, 97.138 hours/ns, 2.860 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 347.58     | 347.58     | 347.58     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.32314    | 0.32314    | 0.32314    |   0.0 |  0.09
Output  | 0.00029323 | 0.00029323 | 0.00029323 |   0.0 |  0.00
Modify  | 1.61       | 1.61       | 1.61       |   0.0 |  0.46
Other   |            | 0.186      |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 354.112 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.244 ns/day, 98.364 hours/ns, 2.824 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    | 351.96     | 351.96     | 351.96     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.324      | 0.324      | 0.324      |   0.0 |  0.09
Output  | 0.00024344 | 0.00024344 | 0.00024344 |   0.0 |  0.00
Modify  | 1.6373     | 1.6373     | 1.6373     |   0.0 |  0.46
Other   |            | 0.1887     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 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 = 126.6105
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 328.288 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.263 ns/day, 91.191 hours/ns, 3.046 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 326.31     | 326.31     | 326.31     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30791    | 0.30791    | 0.30791    |   0.0 |  0.09
Output  | 0.000248   | 0.000248   | 0.000248   |   0.0 |  0.00
Modify  | 1.4918     | 1.4918     | 1.4918     |   0.0 |  0.45
Other   |            | 0.1763     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 360.276 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.240 ns/day, 100.077 hours/ns, 2.776 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 358.03     | 358.03     | 358.03     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.33323    | 0.33323    | 0.33323    |   0.0 |  0.09
Output  | 0.00024438 | 0.00024438 | 0.00024438 |   0.0 |  0.00
Modify  | 1.7215     | 1.7215     | 1.7215     |   0.0 |  0.48
Other   |            | 0.1928     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 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 = 126.6735
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 360.46 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.240 ns/day, 100.128 hours/ns, 2.774 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 358.28     | 358.28     | 358.28     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.32735    | 0.32735    | 0.32735    |   0.0 |  0.09
Output  | 0.00024547 | 0.00024547 | 0.00024547 |   0.0 |  0.00
Modify  | 1.6644     | 1.6644     | 1.6644     |   0.0 |  0.46
Other   |            | 0.1897     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 360.129 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.240 ns/day, 100.036 hours/ns, 2.777 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 357.95     | 357.95     | 357.95     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.32823    | 0.32823    | 0.32823    |   0.0 |  0.09
Output  | 0.00028672 | 0.00028672 | 0.00028672 |   0.0 |  0.00
Modify  | 1.6648     | 1.6648     | 1.6648     |   0.0 |  0.46
Other   |            | 0.1897     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 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 = 126.831
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 326.09 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.265 ns/day, 90.581 hours/ns, 3.067 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 324.14     | 324.14     | 324.14     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30412    | 0.30412    | 0.30412    |   0.0 |  0.09
Output  | 0.00024705 | 0.00024705 | 0.00024705 |   0.0 |  0.00
Modify  | 1.4681     | 1.4681     | 1.4681     |   0.0 |  0.45
Other   |            | 0.1744     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 321.397 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.269 ns/day, 89.277 hours/ns, 3.111 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 319.48     | 319.48     | 319.48     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30218    | 0.30218    | 0.30218    |   0.0 |  0.09
Output  | 0.00024332 | 0.00024332 | 0.00024332 |   0.0 |  0.00
Modify  | 1.4402     | 1.4402     | 1.4402     |   0.0 |  0.45
Other   |            | 0.1733     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 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 = 126.9515
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 335.754 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.257 ns/day, 93.265 hours/ns, 2.978 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 333.72     | 333.72     | 333.72     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.31651    | 0.31651    | 0.31651    |   0.0 |  0.09
Output  | 0.00032187 | 0.00032187 | 0.00032187 |   0.0 |  0.00
Modify  | 1.5347     | 1.5347     | 1.5347     |   0.0 |  0.46
Other   |            | 0.1811     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 356.603 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.242 ns/day, 99.057 hours/ns, 2.804 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    | 354.47     | 354.47     | 354.47     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.3233     | 0.3233     | 0.3233     |   0.0 |  0.09
Output  | 0.00024061 | 0.00024061 | 0.00024061 |   0.0 |  0.00
Modify  | 1.6203     | 1.6203     | 1.6203     |   0.0 |  0.45
Other   |            | 0.1882     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 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 = 126.7275
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 306.859 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.282 ns/day, 85.239 hours/ns, 3.259 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 305.03     | 305.03     | 305.03     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29251    | 0.29251    | 0.29251    |   0.0 |  0.10
Output  | 0.00023931 | 0.00023931 | 0.00023931 |   0.0 |  0.00
Modify  | 1.368      | 1.368      | 1.368      |   0.0 |  0.45
Other   |            | 0.1667     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 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 = 126.756
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 301.714 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 83.809 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    | 299.93     | 299.93     | 299.93     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28707    | 0.28707    | 0.28707    |   0.0 |  0.10
Output  | 0.00023931 | 0.00023931 | 0.00023931 |   0.0 |  0.00
Modify  | 1.331      | 1.331      | 1.331      |   0.0 |  0.44
Other   |            | 0.1636     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 302.625 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 84.062 hours/ns, 3.304 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 300.84     | 300.84     | 300.84     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28701    | 0.28701    | 0.28701    |   0.0 |  0.09
Output  | 0.00024146 | 0.00024146 | 0.00024146 |   0.0 |  0.00
Modify  | 1.3356     | 1.3356     | 1.3356     |   0.0 |  0.44
Other   |            | 0.1658     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 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 = 126.902
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 311.836 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.277 ns/day, 86.621 hours/ns, 3.207 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    | 309.98     | 309.98     | 309.98     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29348    | 0.29348    | 0.29348    |   0.0 |  0.09
Output  | 0.00032457 | 0.00032457 | 0.00032457 |   0.0 |  0.00
Modify  | 1.3955     | 1.3955     | 1.3955     |   0.0 |  0.45
Other   |            | 0.1687     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 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 = 126.5195
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 346.033 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.250 ns/day, 96.120 hours/ns, 2.890 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 343.96     | 343.96     | 343.96     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.31455    | 0.31455    | 0.31455    |   0.0 |  0.09
Output  | 0.00033744 | 0.00033744 | 0.00033744 |   0.0 |  0.00
Modify  | 1.5771     | 1.5771     | 1.5771     |   0.0 |  0.46
Other   |            | 0.1824     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:   1.0157e+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 = 126.962
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 331.718 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.260 ns/day, 92.144 hours/ns, 3.015 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 329.73     | 329.73     | 329.73     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30836    | 0.30836    | 0.30836    |   0.0 |  0.09
Output  | 0.00029809 | 0.00029809 | 0.00029809 |   0.0 |  0.00
Modify  | 1.4991     | 1.4991     | 1.4991     |   0.0 |  0.45
Other   |            | 0.1772     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 304.301 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.284 ns/day, 84.528 hours/ns, 3.286 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    | 302.51     | 302.51     | 302.51     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28939    | 0.28939    | 0.28939    |   0.0 |  0.10
Output  | 0.00029432 | 0.00029432 | 0.00029432 |   0.0 |  0.00
Modify  | 1.3345     | 1.3345     | 1.3345     |   0.0 |  0.44
Other   |            | 0.1638     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 304.267 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.284 ns/day, 84.519 hours/ns, 3.287 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    | 302.48     | 302.48     | 302.48     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28783    | 0.28783    | 0.28783    |   0.0 |  0.09
Output  | 0.00029    | 0.00029    | 0.00029    |   0.0 |  0.00
Modify  | 1.3358     | 1.3358     | 1.3358     |   0.0 |  0.44
Other   |            | 0.1647     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 314.202 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.275 ns/day, 87.278 hours/ns, 3.183 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    | 312.35     | 312.35     | 312.35     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29474    | 0.29474    | 0.29474    |   0.0 |  0.09
Output  | 0.00024373 | 0.00024373 | 0.00024373 |   0.0 |  0.00
Modify  | 1.3919     | 1.3919     | 1.3919     |   0.0 |  0.44
Other   |            | 0.1683     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 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 = 126.721
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 339.272 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.255 ns/day, 94.242 hours/ns, 2.947 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 337.25     | 337.25     | 337.25     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.31013    | 0.31013    | 0.31013    |   0.0 |  0.09
Output  | 0.00024473 | 0.00024473 | 0.00024473 |   0.0 |  0.00
Modify  | 1.532      | 1.532      | 1.532      |   0.0 |  0.45
Other   |            | 0.1804     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 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 = 126.78
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 338.199 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.255 ns/day, 93.944 hours/ns, 2.957 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 336.16     | 336.16     | 336.16     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.31276    | 0.31276    | 0.31276    |   0.0 |  0.09
Output  | 0.00025524 | 0.00025524 | 0.00025524 |   0.0 |  0.00
Modify  | 1.5483     | 1.5483     | 1.5483     |   0.0 |  0.46
Other   |            | 0.1812     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 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 = 126.7705
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