# 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 = 0.001 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_KangEunJun_2014_SiC__MO_477506997611_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_477506997611_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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 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      7687.938       7687.938     
      1000  -58283.37      -58283.37      -58622.662     -58622.662      328.15138      328.15138      45377.235      45377.235     -3498.9998     -3498.9998    
Loop time of 195.381 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.442 ns/day, 54.273 hours/ns, 5.118 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    | 195.01     | 195.01     | 195.01     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04667    | 0.04667    | 0.04667    |   0.0 |  0.02
Output  | 0.00025581 | 0.00025581 | 0.00025581 |   0.0 |  0.00
Modify  | 0.28161    | 0.28161    | 0.28161    |   0.0 |  0.14
Other   |            | 0.04447    |            |       |  0.02

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:    1.264e+06 ave   1.264e+06 max   1.264e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1264000
Ave neighs/atom = 158
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -58283.37      -58283.37      -58622.662     -58622.662      328.15138      328.15138      45377.235      45377.235     -3498.9998     -3498.9998    
      2000  -58317.439     -58317.439     -58640.585     -58640.585      312.53451      312.53451      45314.404      45314.404      787.34578      787.34578    
Loop time of 194.945 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.443 ns/day, 54.151 hours/ns, 5.130 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    | 194.6      | 194.6      | 194.6      |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043768   | 0.043768   | 0.043768   |   0.0 |  0.02
Output  | 0.00013892 | 0.00013892 | 0.00013892 |   0.0 |  0.00
Modify  | 0.26618    | 0.26618    | 0.26618    |   0.0 |  0.14
Other   |            | 0.03999    |            |       |  0.02

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:  1.26373e+06 ave 1.26373e+06 max 1.26373e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263728
Ave neighs/atom = 157.966
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -58317.439     -58317.439     -58640.585     -58640.585      312.53451      312.53451      45314.404      45314.404      787.34578      787.34578    
      3000  -58302.103     -58302.103     -58635.162     -58635.162      322.12255      322.12255      45330.361      45330.361      431.76583      431.76583    
Loop time of 194.791 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.444 ns/day, 54.109 hours/ns, 5.134 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    | 194.44     | 194.44     | 194.44     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043736   | 0.043736   | 0.043736   |   0.0 |  0.02
Output  | 0.00013682 | 0.00013682 | 0.00013682 |   0.0 |  0.00
Modify  | 0.26281    | 0.26281    | 0.26281    |   0.0 |  0.13
Other   |            | 0.03978    |            |       |  0.02

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:  1.26379e+06 ave 1.26379e+06 max 1.26379e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263786
Ave neighs/atom = 157.97325
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -58302.103     -58302.103     -58635.162     -58635.162      322.12255      322.12255      45330.361      45330.361      431.76583      431.76583    
      4000  -58306.903     -58306.903     -58629.504     -58629.504      312.00788      312.00788      45336.285      45336.285     -757.73912     -757.73912    
Loop time of 194.794 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.444 ns/day, 54.109 hours/ns, 5.134 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    | 194.45     | 194.45     | 194.45     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043421   | 0.043421   | 0.043421   |   0.0 |  0.02
Output  | 0.00013563 | 0.00013563 | 0.00013563 |   0.0 |  0.00
Modify  | 0.26402    | 0.26402    | 0.26402    |   0.0 |  0.14
Other   |            | 0.0398     |            |       |  0.02

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:   1.2638e+06 ave  1.2638e+06 max  1.2638e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263802
Ave neighs/atom = 157.97525
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -58306.903     -58306.903     -58629.504     -58629.504      312.00788      312.00788      45336.285      45336.285     -757.73912     -757.73912    
      5000  -58310.176     -58310.176     -58631.01      -58631.01       310.29864      310.29864      45308.185      45308.185      1962.5801      1962.5801    
Loop time of 194.945 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.443 ns/day, 54.151 hours/ns, 5.130 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    | 194.6      | 194.6      | 194.6      |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043474   | 0.043474   | 0.043474   |   0.0 |  0.02
Output  | 0.00010406 | 0.00010406 | 0.00010406 |   0.0 |  0.00
Modify  | 0.26594    | 0.26594    | 0.26594    |   0.0 |  0.14
Other   |            | 0.03975    |            |       |  0.02

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:  1.26378e+06 ave 1.26378e+06 max 1.26378e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263778
Ave neighs/atom = 157.97225
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 = 312.737997572725, Press = -379.406983398084
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -58310.176     -58310.176     -58631.01      -58631.01       310.29864      310.29864      45308.185      45308.185      1962.5801      1962.5801    
      6000  -58301.435     -58301.435     -58628.366     -58628.366      316.19579      316.19579      45370.09       45370.09      -3713.5908     -3713.5908    
Loop time of 194.893 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.443 ns/day, 54.137 hours/ns, 5.131 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    | 194.53     | 194.53     | 194.53     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043616   | 0.043616   | 0.043616   |   0.0 |  0.02
Output  | 0.00010007 | 0.00010007 | 0.00010007 |   0.0 |  0.00
Modify  | 0.27507    | 0.27507    | 0.27507    |   0.0 |  0.14
Other   |            | 0.03987    |            |       |  0.02

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:  1.26382e+06 ave 1.26382e+06 max 1.26382e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263818
Ave neighs/atom = 157.97725
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 = 312.708519612114, Press = -38.3230019828211
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -58301.435     -58301.435     -58628.366     -58628.366      316.19579      316.19579      45370.09       45370.09      -3713.5908     -3713.5908    
      7000  -58312.383     -58312.383     -58636.659     -58636.659      313.62849      313.62849      45279.635      45279.635      4284.7312      4284.7312    
Loop time of 194.991 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.443 ns/day, 54.164 hours/ns, 5.128 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    | 194.63     | 194.63     | 194.63     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044085   | 0.044085   | 0.044085   |   0.0 |  0.02
Output  | 7.7817e-05 | 7.7817e-05 | 7.7817e-05 |   0.0 |  0.00
Modify  | 0.2746     | 0.2746     | 0.2746     |   0.0 |  0.14
Other   |            | 0.03997    |            |       |  0.02

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:  1.26369e+06 ave 1.26369e+06 max 1.26369e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263688
Ave neighs/atom = 157.961
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 = 313.016327978508, Press = 16.0067049725612
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -58312.383     -58312.383     -58636.659     -58636.659      313.62849      313.62849      45279.635      45279.635      4284.7312      4284.7312    
      8000  -58301.877     -58301.877     -58627.67      -58627.67       315.09472      315.09472      45344.772      45344.772     -796.72492     -796.72492    
Loop time of 194.801 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.444 ns/day, 54.111 hours/ns, 5.133 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    | 194.44     | 194.44     | 194.44     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044172   | 0.044172   | 0.044172   |   0.0 |  0.02
Output  | 0.00010199 | 0.00010199 | 0.00010199 |   0.0 |  0.00
Modify  | 0.27474    | 0.27474    | 0.27474    |   0.0 |  0.14
Other   |            | 0.0397     |            |       |  0.02

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:   1.2638e+06 ave  1.2638e+06 max  1.2638e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263802
Ave neighs/atom = 157.97525
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 = 313.08887952126, Press = -21.5571236455974
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -58301.877     -58301.877     -58627.67      -58627.67       315.09472      315.09472      45344.772      45344.772     -796.72492     -796.72492    
      9000  -58309.909     -58309.909     -58628.561     -58628.561      308.18792      308.18792      45313.045      45313.045      1631.036       1631.036     
Loop time of 194.823 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.443 ns/day, 54.118 hours/ns, 5.133 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    | 194.46     | 194.46     | 194.46     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044283   | 0.044283   | 0.044283   |   0.0 |  0.02
Output  | 0.00010475 | 0.00010475 | 0.00010475 |   0.0 |  0.00
Modify  | 0.27488    | 0.27488    | 0.27488    |   0.0 |  0.14
Other   |            | 0.0397     |            |       |  0.02

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:  1.26379e+06 ave 1.26379e+06 max 1.26379e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263790
Ave neighs/atom = 157.97375
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 = 313.023704318715, Press = 1.34087803805735
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -58309.909     -58309.909     -58628.561     -58628.561      308.18792      308.18792      45313.045      45313.045      1631.036       1631.036     
     10000  -58307.594     -58307.594     -58633.77      -58633.77       315.46514      315.46514      45325.812      45325.812      73.302329      73.302329    
Loop time of 194.826 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.443 ns/day, 54.118 hours/ns, 5.133 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    | 194.47     | 194.47     | 194.47     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043934   | 0.043934   | 0.043934   |   0.0 |  0.02
Output  | 0.00010106 | 0.00010106 | 0.00010106 |   0.0 |  0.00
Modify  | 0.27441    | 0.27441    | 0.27441    |   0.0 |  0.14
Other   |            | 0.0399     |            |       |  0.02

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:  1.26379e+06 ave 1.26379e+06 max 1.26379e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263792
Ave neighs/atom = 157.974
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 = 313.129420705754, Press = -20.0173695868672
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -58307.594     -58307.594     -58633.77      -58633.77       315.46514      315.46514      45325.812      45325.812      73.302329      73.302329    
     11000  -58299.48      -58299.48      -58630.406     -58630.406      320.05958      320.05958      45346.918      45346.918     -1496.6255     -1496.6255    
Loop time of 194.879 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.443 ns/day, 54.133 hours/ns, 5.131 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    | 194.52     | 194.52     | 194.52     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044386   | 0.044386   | 0.044386   |   0.0 |  0.02
Output  | 0.00010031 | 0.00010031 | 0.00010031 |   0.0 |  0.00
Modify  | 0.27523    | 0.27523    | 0.27523    |   0.0 |  0.14
Other   |            | 0.03963    |            |       |  0.02

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:  1.26377e+06 ave 1.26377e+06 max 1.26377e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263774
Ave neighs/atom = 157.97175
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 = 313.19562123447, Press = 3.50647456668494
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -58299.48      -58299.48      -58630.406     -58630.406      320.05958      320.05958      45346.918      45346.918     -1496.6255     -1496.6255    
     12000  -58308.114     -58308.114     -58628.792     -58628.792      310.14872      310.14872      45287.49       45287.49       3853.0942      3853.0942    
Loop time of 194.617 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.444 ns/day, 54.060 hours/ns, 5.138 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    | 194.26     | 194.26     | 194.26     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044184   | 0.044184   | 0.044184   |   0.0 |  0.02
Output  | 0.00010435 | 0.00010435 | 0.00010435 |   0.0 |  0.00
Modify  | 0.27457    | 0.27457    | 0.27457    |   0.0 |  0.14
Other   |            | 0.03971    |            |       |  0.02

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:  1.26372e+06 ave 1.26372e+06 max 1.26372e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263724
Ave neighs/atom = 157.9655
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 = 313.329784728554, Press = -8.76586072587875
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -58308.114     -58308.114     -58628.792     -58628.792      310.14872      310.14872      45287.49       45287.49       3853.0942      3853.0942    
     13000  -58301.021     -58301.021     -58624.557     -58624.557      312.91171      312.91171      45366.671      45366.671     -3677.4968     -3677.4968    
Loop time of 194.853 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.443 ns/day, 54.126 hours/ns, 5.132 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    | 194.49     | 194.49     | 194.49     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044257   | 0.044257   | 0.044257   |   0.0 |  0.02
Output  | 0.00010101 | 0.00010101 | 0.00010101 |   0.0 |  0.00
Modify  | 0.27467    | 0.27467    | 0.27467    |   0.0 |  0.14
Other   |            | 0.03976    |            |       |  0.02

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:  1.26374e+06 ave 1.26374e+06 max 1.26374e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263744
Ave neighs/atom = 157.968
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 = 313.487158224959, Press = -5.32506745790648
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -58301.021     -58301.021     -58624.557     -58624.557      312.91171      312.91171      45366.671      45366.671     -3677.4968     -3677.4968    
     14000  -58302.513     -58302.513     -58630.131     -58630.131      316.86002      316.86002      45314.009      45314.009      1414.4454      1414.4454    
Loop time of 194.577 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.444 ns/day, 54.049 hours/ns, 5.139 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    | 194.22     | 194.22     | 194.22     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044148   | 0.044148   | 0.044148   |   0.0 |  0.02
Output  | 0.00016475 | 0.00016475 | 0.00016475 |   0.0 |  0.00
Modify  | 0.27302    | 0.27302    | 0.27302    |   0.0 |  0.14
Other   |            | 0.03971    |            |       |  0.02

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:  1.26375e+06 ave 1.26375e+06 max 1.26375e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263752
Ave neighs/atom = 157.969
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 = 313.458878954209, Press = -1.70340815366875
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -58302.513     -58302.513     -58630.131     -58630.131      316.86002      316.86002      45314.009      45314.009      1414.4454      1414.4454    
     15000  -58318.086     -58318.086     -58638.562     -58638.562      309.95183      309.95183      45330.857      45330.857     -883.18733     -883.18733    
Loop time of 194.998 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.443 ns/day, 54.166 hours/ns, 5.128 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    | 194.64     | 194.64     | 194.64     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044271   | 0.044271   | 0.044271   |   0.0 |  0.02
Output  | 0.00010001 | 0.00010001 | 0.00010001 |   0.0 |  0.00
Modify  | 0.27276    | 0.27276    | 0.27276    |   0.0 |  0.14
Other   |            | 0.03948    |            |       |  0.02

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:  1.26376e+06 ave 1.26376e+06 max 1.26376e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263758
Ave neighs/atom = 157.96975
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 = 313.35360744001, Press = -4.67464217521534
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -58318.086     -58318.086     -58638.562     -58638.562      309.95183      309.95183      45330.857      45330.857     -883.18733     -883.18733    
     16000  -58305.858     -58305.858     -58630.446     -58630.446      313.92954      313.92954      45319.037      45319.037      806.91794      806.91794    
Loop time of 194.972 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.443 ns/day, 54.159 hours/ns, 5.129 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    | 194.61     | 194.61     | 194.61     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04421    | 0.04421    | 0.04421    |   0.0 |  0.02
Output  | 0.00010284 | 0.00010284 | 0.00010284 |   0.0 |  0.00
Modify  | 0.27516    | 0.27516    | 0.27516    |   0.0 |  0.14
Other   |            | 0.03985    |            |       |  0.02

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:  1.26376e+06 ave 1.26376e+06 max 1.26376e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263756
Ave neighs/atom = 157.9695
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 = 313.249434668188, Press = -0.785583864092547
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -58305.858     -58305.858     -58630.446     -58630.446      313.92954      313.92954      45319.037      45319.037      806.91794      806.91794    
     17000  -58305.236     -58305.236     -58629.157     -58629.157      313.28477      313.28477      45342.615      45342.615     -1168.5221     -1168.5221    
Loop time of 195.04 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.443 ns/day, 54.178 hours/ns, 5.127 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    | 194.68     | 194.68     | 194.68     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044149   | 0.044149   | 0.044149   |   0.0 |  0.02
Output  | 0.00010012 | 0.00010012 | 0.00010012 |   0.0 |  0.00
Modify  | 0.27554    | 0.27554    | 0.27554    |   0.0 |  0.14
Other   |            | 0.03975    |            |       |  0.02

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:  1.26375e+06 ave 1.26375e+06 max 1.26375e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263748
Ave neighs/atom = 157.9685
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 = 313.142858865958, Press = -7.91933038571621
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -58305.236     -58305.236     -58629.157     -58629.157      313.28477      313.28477      45342.615      45342.615     -1168.5221     -1168.5221    
     18000  -58308.593     -58308.593     -58630.764     -58630.764      311.59164      311.59164      45330.451      45330.451     -13.22904      -13.22904     
Loop time of 194.828 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.443 ns/day, 54.119 hours/ns, 5.133 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    | 194.47     | 194.47     | 194.47     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044344   | 0.044344   | 0.044344   |   0.0 |  0.02
Output  | 0.00010265 | 0.00010265 | 0.00010265 |   0.0 |  0.00
Modify  | 0.27357    | 0.27357    | 0.27357    |   0.0 |  0.14
Other   |            | 0.0397     |            |       |  0.02

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:  1.26374e+06 ave 1.26374e+06 max 1.26374e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263742
Ave neighs/atom = 157.96775
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 = 313.180750464484, Press = 6.4193688949797
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -58308.593     -58308.593     -58630.764     -58630.764      311.59164      311.59164      45330.451      45330.451     -13.22904      -13.22904     
     19000  -58301.075     -58301.075     -58622.718     -58622.718      311.08148      311.08148      45314.093      45314.093      2116.6684      2116.6684    
Loop time of 194.757 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.444 ns/day, 54.099 hours/ns, 5.135 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    | 194.4      | 194.4      | 194.4      |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044353   | 0.044353   | 0.044353   |   0.0 |  0.02
Output  | 0.00010147 | 0.00010147 | 0.00010147 |   0.0 |  0.00
Modify  | 0.27344    | 0.27344    | 0.27344    |   0.0 |  0.14
Other   |            | 0.0397     |            |       |  0.02

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:  1.26379e+06 ave 1.26379e+06 max 1.26379e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263792
Ave neighs/atom = 157.974
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 = 313.167633871336, Press = -7.35871804474823
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -58301.075     -58301.075     -58622.718     -58622.718      311.08148      311.08148      45314.093      45314.093      2116.6684      2116.6684    
     20000  -58308.06      -58308.06      -58632.34      -58632.34       313.63216      313.63216      45343.118      45343.118     -1553.3265     -1553.3265    
Loop time of 194.783 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.444 ns/day, 54.107 hours/ns, 5.134 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    | 194.42     | 194.42     | 194.42     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04419    | 0.04419    | 0.04419    |   0.0 |  0.02
Output  | 0.00010021 | 0.00010021 | 0.00010021 |   0.0 |  0.00
Modify  | 0.27484    | 0.27484    | 0.27484    |   0.0 |  0.14
Other   |            | 0.03995    |            |       |  0.02

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:  1.26373e+06 ave 1.26373e+06 max 1.26373e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263732
Ave neighs/atom = 157.9665
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 = 313.189526956823, Press = -1.46073099855473
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -58308.06      -58308.06      -58632.34      -58632.34       313.63216      313.63216      45343.118      45343.118     -1553.3265     -1553.3265    
     21000  -58303.335     -58303.335     -58624.876     -58624.876      310.98203      310.98203      45316.225      45316.225      1485.0629      1485.0629    
Loop time of 194.74 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.444 ns/day, 54.094 hours/ns, 5.135 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    | 194.38     | 194.38     | 194.38     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04423    | 0.04423    | 0.04423    |   0.0 |  0.02
Output  | 0.0001041  | 0.0001041  | 0.0001041  |   0.0 |  0.00
Modify  | 0.27364    | 0.27364    | 0.27364    |   0.0 |  0.14
Other   |            | 0.03969    |            |       |  0.02

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:  1.26379e+06 ave 1.26379e+06 max 1.26379e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263794
Ave neighs/atom = 157.97425
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 = 313.188790665753, Press = -1.69001302992384
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -58303.335     -58303.335     -58624.876     -58624.876      310.98203      310.98203      45316.225      45316.225      1485.0629      1485.0629    
     22000  -58311.308     -58311.308     -58632.234     -58632.234      310.38779      310.38779      45342.595      45342.595     -1702.2091     -1702.2091    
Loop time of 194.866 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.443 ns/day, 54.130 hours/ns, 5.132 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    | 194.51     | 194.51     | 194.51     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044163   | 0.044163   | 0.044163   |   0.0 |  0.02
Output  | 0.00010189 | 0.00010189 | 0.00010189 |   0.0 |  0.00
Modify  | 0.27365    | 0.27365    | 0.27365    |   0.0 |  0.14
Other   |            | 0.0398     |            |       |  0.02

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:  1.26374e+06 ave 1.26374e+06 max 1.26374e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263740
Ave neighs/atom = 157.9675
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 = 313.187193787546, Press = -2.71221685317532
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -58311.308     -58311.308     -58632.234     -58632.234      310.38779      310.38779      45342.595      45342.595     -1702.2091     -1702.2091    
     23000  -58304.275     -58304.275     -58630.748     -58630.748      315.75293      315.75293      45310.59       45310.59       2118.3884      2118.3884    
Loop time of 194.915 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.443 ns/day, 54.143 hours/ns, 5.130 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    | 194.56     | 194.56     | 194.56     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044021   | 0.044021   | 0.044021   |   0.0 |  0.02
Output  | 9.9818e-05 | 9.9818e-05 | 9.9818e-05 |   0.0 |  0.00
Modify  | 0.27494    | 0.27494    | 0.27494    |   0.0 |  0.14
Other   |            | 0.03978    |            |       |  0.02

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:  1.26378e+06 ave 1.26378e+06 max 1.26378e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263784
Ave neighs/atom = 157.973
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 = 313.145182700012, Press = -0.753282671332992
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -58304.275     -58304.275     -58630.748     -58630.748      315.75293      315.75293      45310.59       45310.59       2118.3884      2118.3884    
     24000  -58313.053     -58313.053     -58634.456     -58634.456      310.84994      310.84994      45347.283      45347.283     -2195.5386     -2195.5386    
Loop time of 194.913 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.443 ns/day, 54.143 hours/ns, 5.130 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    | 194.55     | 194.55     | 194.55     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04426    | 0.04426    | 0.04426    |   0.0 |  0.02
Output  | 0.00010167 | 0.00010167 | 0.00010167 |   0.0 |  0.00
Modify  | 0.27409    | 0.27409    | 0.27409    |   0.0 |  0.14
Other   |            | 0.03996    |            |       |  0.02

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:  1.26378e+06 ave 1.26378e+06 max 1.26378e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263776
Ave neighs/atom = 157.972
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 = 313.082298197197, Press = -2.93592820029905
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -58313.053     -58313.053     -58634.456     -58634.456      310.84994      310.84994      45347.283      45347.283     -2195.5386     -2195.5386    
     25000  -58305.702     -58305.702     -58629.609     -58629.609      313.27084      313.27084      45310.801      45310.801      1994.2631      1994.2631    
Loop time of 194.818 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.443 ns/day, 54.116 hours/ns, 5.133 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    | 194.46     | 194.46     | 194.46     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04421    | 0.04421    | 0.04421    |   0.0 |  0.02
Output  | 0.00010166 | 0.00010166 | 0.00010166 |   0.0 |  0.00
Modify  | 0.27298    | 0.27298    | 0.27298    |   0.0 |  0.14
Other   |            | 0.03999    |            |       |  0.02

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:  1.26383e+06 ave 1.26383e+06 max 1.26383e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263826
Ave neighs/atom = 157.97825
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 = 313.017496186032, Press = 1.25693622847163
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -58305.702     -58305.702     -58629.609     -58629.609      313.27084      313.27084      45310.801      45310.801      1994.2631      1994.2631    
     26000  -58312.526     -58312.526     -58630.878     -58630.878      307.8986       307.8986       45337.298      45337.298     -958.97636     -958.97636    
Loop time of 194.752 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.444 ns/day, 54.098 hours/ns, 5.135 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    | 194.39     | 194.39     | 194.39     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044245   | 0.044245   | 0.044245   |   0.0 |  0.02
Output  | 0.00010172 | 0.00010172 | 0.00010172 |   0.0 |  0.00
Modify  | 0.27455    | 0.27455    | 0.27455    |   0.0 |  0.14
Other   |            | 0.03987    |            |       |  0.02

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:  1.26379e+06 ave 1.26379e+06 max 1.26379e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263788
Ave neighs/atom = 157.9735
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 = 312.997766907622, Press = -4.98655678020206
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -58312.526     -58312.526     -58630.878     -58630.878      307.8986       307.8986       45337.298      45337.298     -958.97636     -958.97636    
     27000  -58314.971     -58314.971     -58631.197     -58631.197      305.84134      305.84134      45328.263      45328.263     -90.653278     -90.653278    
Loop time of 194.814 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.443 ns/day, 54.115 hours/ns, 5.133 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    | 194.46     | 194.46     | 194.46     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044222   | 0.044222   | 0.044222   |   0.0 |  0.02
Output  | 9.9907e-05 | 9.9907e-05 | 9.9907e-05 |   0.0 |  0.00
Modify  | 0.27436    | 0.27436    | 0.27436    |   0.0 |  0.14
Other   |            | 0.03989    |            |       |  0.02

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:  1.26377e+06 ave 1.26377e+06 max 1.26377e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263766
Ave neighs/atom = 157.97075
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 = 313.003290421269, Press = 4.95529569399028
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -58314.971     -58314.971     -58631.197     -58631.197      305.84134      305.84134      45328.263      45328.263     -90.653278     -90.653278    
     28000  -58305.361     -58305.361     -58630.282     -58630.282      314.25181      314.25181      45310.152      45310.152      1711.098       1711.098     
Loop time of 194.654 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.444 ns/day, 54.071 hours/ns, 5.137 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    | 194.29     | 194.29     | 194.29     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044142   | 0.044142   | 0.044142   |   0.0 |  0.02
Output  | 9.9027e-05 | 9.9027e-05 | 9.9027e-05 |   0.0 |  0.00
Modify  | 0.27538    | 0.27538    | 0.27538    |   0.0 |  0.14
Other   |            | 0.03997    |            |       |  0.02

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:  1.26376e+06 ave 1.26376e+06 max 1.26376e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263764
Ave neighs/atom = 157.9705
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 = 312.97399395383, Press = -4.43754460264102
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     28000  -58305.361     -58305.361     -58630.282     -58630.282      314.25181      314.25181      45310.152      45310.152      1711.098       1711.098     
     29000  -58309.556     -58309.556     -58631.493     -58631.493      311.36576      311.36576      45342.147      45342.147     -1470.9075     -1470.9075    
Loop time of 194.94 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.443 ns/day, 54.150 hours/ns, 5.130 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    | 194.58     | 194.58     | 194.58     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044379   | 0.044379   | 0.044379   |   0.0 |  0.02
Output  | 0.0001013  | 0.0001013  | 0.0001013  |   0.0 |  0.00
Modify  | 0.27317    | 0.27317    | 0.27317    |   0.0 |  0.14
Other   |            | 0.03973    |            |       |  0.02

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:  1.26383e+06 ave 1.26383e+06 max 1.26383e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263828
Ave neighs/atom = 157.9785
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
45328.6225520155

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0