# 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 3.323440745472908*${_u_distance}
variable latticeconst_converted equal 3.323440745472908*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.32344074547291
Lattice spacing in x,y,z = 3.3234407 3.3234407 3.3234407
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (33.234407 33.234407 33.234407)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0 0 0) to (33.234407 33.234407 33.234407)
  create_atoms CPU = 0.000 seconds

variable mass_converted equal 180.9479*${_u_mass}
variable mass_converted equal 180.9479*1

kim_interactions Ta

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

kim interactions Ta
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_ParkFellingerLenosky_2012_Ta__MO_105449194206_002
pair_coeff * * Ta
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 180.9479

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 36708.2617731808    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36708.2617731808/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36708.2617731808/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 36708.2617731808/(1*1*${_u_distance})
variable      V0_metal equal 36708.2617731808/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 36708.2617731808*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 36708.2617731808 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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_105449194206_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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -16081.508     -16081.508     -16146.92      -16146.92       253.15         253.15         36708.262      36708.262      1903.3082      1903.3082    
      1000  -16012.785     -16012.785     -16078.296     -16078.296      253.53453      253.53453      36756.817      36756.817      3359.4243      3359.4243    
Loop time of 46.5688 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.855 ns/day, 12.936 hours/ns, 21.474 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.486     | 46.486     | 46.486     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015288   | 0.015288   | 0.015288   |   0.0 |  0.03
Output  | 0.00011458 | 0.00011458 | 0.00011458 |   0.0 |  0.00
Modify  | 0.061319   | 0.061319   | 0.061319   |   0.0 |  0.13
Other   |            | 0.005771   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       224000 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -16012.785     -16012.785     -16078.296     -16078.296      253.53453      253.53453      36756.817      36756.817      3359.4243      3359.4243    
      2000  -16014.185     -16014.185     -16080.693     -16080.693      257.39214      257.39214      36849.9        36849.9       -1901.1104     -1901.1104    
Loop time of 46.5827 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.855 ns/day, 12.940 hours/ns, 21.467 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    | 46.503     | 46.503     | 46.503     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014974   | 0.014974   | 0.014974   |   0.0 |  0.03
Output  | 4.0546e-05 | 4.0546e-05 | 4.0546e-05 |   0.0 |  0.00
Modify  | 0.059562   | 0.059562   | 0.059562   |   0.0 |  0.13
Other   |            | 0.005496   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       214384 ave      214384 max      214384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214384
Ave neighs/atom = 107.192
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -16014.185     -16014.185     -16080.693     -16080.693      257.39214      257.39214      36849.9        36849.9       -1901.1104     -1901.1104    
      3000  -16015.189     -16015.189     -16079.756     -16079.756      249.88008      249.88008      36801.32       36801.32       642.98387      642.98387    
Loop time of 46.6078 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.854 ns/day, 12.947 hours/ns, 21.456 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    | 46.528     | 46.528     | 46.528     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015053   | 0.015053   | 0.015053   |   0.0 |  0.03
Output  | 6.1285e-05 | 6.1285e-05 | 6.1285e-05 |   0.0 |  0.00
Modify  | 0.059523   | 0.059523   | 0.059523   |   0.0 |  0.13
Other   |            | 0.005473   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       213424 ave      213424 max      213424 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213424
Ave neighs/atom = 106.712
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -16015.189     -16015.189     -16079.756     -16079.756      249.88008      249.88008      36801.32       36801.32       642.98387      642.98387    
      4000  -16017.25      -16017.25      -16083.031     -16083.031      254.57873      254.57873      36815.138      36815.138     -518.71317     -518.71317    
Loop time of 46.6764 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.851 ns/day, 12.966 hours/ns, 21.424 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    | 46.596     | 46.596     | 46.596     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014978   | 0.014978   | 0.014978   |   0.0 |  0.03
Output  | 4.3852e-05 | 4.3852e-05 | 4.3852e-05 |   0.0 |  0.00
Modify  | 0.059483   | 0.059483   | 0.059483   |   0.0 |  0.13
Other   |            | 0.005461   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       213568 ave      213568 max      213568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213568
Ave neighs/atom = 106.784
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -16017.25      -16017.25      -16083.031     -16083.031      254.57873      254.57873      36815.138      36815.138     -518.71317     -518.71317    
      5000  -16013.725     -16013.725     -16084.471     -16084.471      273.79386      273.79386      36824.211      36824.211     -811.65044     -811.65044    
Loop time of 46.5879 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.855 ns/day, 12.941 hours/ns, 21.465 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    | 46.508     | 46.508     | 46.508     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014963   | 0.014963   | 0.014963   |   0.0 |  0.03
Output  | 3.5156e-05 | 3.5156e-05 | 3.5156e-05 |   0.0 |  0.00
Modify  | 0.059671   | 0.059671   | 0.059671   |   0.0 |  0.13
Other   |            | 0.005491   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       213424 ave      213424 max      213424 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213424
Ave neighs/atom = 106.712
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 = 255.337458209723, Press = 35.7816836202923
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -16013.725     -16013.725     -16084.471     -16084.471      273.79386      273.79386      36824.211      36824.211     -811.65044     -811.65044    
      6000  -16015.485     -16015.485     -16084.717     -16084.717      267.93578      267.93578      36803.284      36803.284      108.45692      108.45692    
Loop time of 46.5289 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.857 ns/day, 12.925 hours/ns, 21.492 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    | 46.447     | 46.447     | 46.447     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015018   | 0.015018   | 0.015018   |   0.0 |  0.03
Output  | 2.3254e-05 | 2.3254e-05 | 2.3254e-05 |   0.0 |  0.00
Modify  | 0.061726   | 0.061726   | 0.061726   |   0.0 |  0.13
Other   |            | 0.005493   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       213810 ave      213810 max      213810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213810
Ave neighs/atom = 106.905
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 = 253.918515428746, Press = -15.7503900579691
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -16015.485     -16015.485     -16084.717     -16084.717      267.93578      267.93578      36803.284      36803.284      108.45692      108.45692    
      7000  -16017.795     -16017.795     -16079.388     -16079.388      238.37243      238.37243      36851.604      36851.604     -1935.6991     -1935.6991    
Loop time of 46.6117 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.854 ns/day, 12.948 hours/ns, 21.454 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    | 46.529     | 46.529     | 46.529     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014988   | 0.014988   | 0.014988   |   0.0 |  0.03
Output  | 3.7951e-05 | 3.7951e-05 | 3.7951e-05 |   0.0 |  0.00
Modify  | 0.061684   | 0.061684   | 0.061684   |   0.0 |  0.13
Other   |            | 0.005488   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       214024 ave      214024 max      214024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214024
Ave neighs/atom = 107.012
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 = 252.810578052934, Press = 13.8834012227989
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -16017.795     -16017.795     -16079.388     -16079.388      238.37243      238.37243      36851.604      36851.604     -1935.6991     -1935.6991    
      8000  -16014.003     -16014.003     -16082.955     -16082.955      266.85419      266.85419      36823.129      36823.129     -853.08526     -853.08526    
Loop time of 46.5512 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.856 ns/day, 12.931 hours/ns, 21.482 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    | 46.469     | 46.469     | 46.469     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014937   | 0.014937   | 0.014937   |   0.0 |  0.03
Output  | 3.748e-05  | 3.748e-05  | 3.748e-05  |   0.0 |  0.00
Modify  | 0.061767   | 0.061767   | 0.061767   |   0.0 |  0.13
Other   |            | 0.0055     |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       212508 ave      212508 max      212508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212508
Ave neighs/atom = 106.254
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 = 252.703873858981, Press = 17.1168544254834
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -16014.003     -16014.003     -16082.955     -16082.955      266.85419      266.85419      36823.129      36823.129     -853.08526     -853.08526    
      9000  -16017.296     -16017.296     -16081.184     -16081.184      247.2522       247.2522       36790.398      36790.398      1044.1105      1044.1105    
Loop time of 46.5276 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.857 ns/day, 12.924 hours/ns, 21.493 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    | 46.445     | 46.445     | 46.445     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014975   | 0.014975   | 0.014975   |   0.0 |  0.03
Output  | 3.7561e-05 | 3.7561e-05 | 3.7561e-05 |   0.0 |  0.00
Modify  | 0.06181    | 0.06181    | 0.06181    |   0.0 |  0.13
Other   |            | 0.0055     |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       213646 ave      213646 max      213646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213646
Ave neighs/atom = 106.823
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 = 252.750256894331, Press = -1.65854946522894
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -16017.296     -16017.296     -16081.184     -16081.184      247.2522       247.2522       36790.398      36790.398      1044.1105      1044.1105    
     10000  -16014.697     -16014.697     -16085.068     -16085.068      272.34286      272.34286      36782.594      36782.594      1389.3958      1389.3958    
Loop time of 46.5322 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.857 ns/day, 12.926 hours/ns, 21.490 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    | 46.45      | 46.45      | 46.45      |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01499    | 0.01499    | 0.01499    |   0.0 |  0.03
Output  | 3.5136e-05 | 3.5136e-05 | 3.5136e-05 |   0.0 |  0.00
Modify  | 0.061716   | 0.061716   | 0.061716   |   0.0 |  0.13
Other   |            | 0.005496   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       213980 ave      213980 max      213980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213980
Ave neighs/atom = 106.99
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 = 252.498556745465, Press = 6.74856412907366
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -16014.697     -16014.697     -16085.068     -16085.068      272.34286      272.34286      36782.594      36782.594      1389.3958      1389.3958    
     11000  -16015.912     -16015.912     -16076.47      -16076.47       234.36379      234.36379      36761.601      36761.601      2866.5257      2866.5257    
Loop time of 46.5577 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.856 ns/day, 12.933 hours/ns, 21.479 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    | 46.476     | 46.476     | 46.476     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015011   | 0.015011   | 0.015011   |   0.0 |  0.03
Output  | 2.3303e-05 | 2.3303e-05 | 2.3303e-05 |   0.0 |  0.00
Modify  | 0.061602   | 0.061602   | 0.061602   |   0.0 |  0.13
Other   |            | 0.005472   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       214712 ave      214712 max      214712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214712
Ave neighs/atom = 107.356
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 = 252.654243946434, Press = 7.66402733396167
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -16015.912     -16015.912     -16076.47      -16076.47       234.36379      234.36379      36761.601      36761.601      2866.5257      2866.5257    
     12000  -16010.933     -16010.933     -16082.622     -16082.622      277.44572      277.44572      36841.704      36841.704     -1419.3679     -1419.3679    
Loop time of 46.558 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.856 ns/day, 12.933 hours/ns, 21.479 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    | 46.476     | 46.476     | 46.476     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014934   | 0.014934   | 0.014934   |   0.0 |  0.03
Output  | 3.765e-05  | 3.765e-05  | 3.765e-05  |   0.0 |  0.00
Modify  | 0.061729   | 0.061729   | 0.061729   |   0.0 |  0.13
Other   |            | 0.005478   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       214084 ave      214084 max      214084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214084
Ave neighs/atom = 107.042
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 = 252.823866961865, Press = 11.6112060046468
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -16010.933     -16010.933     -16082.622     -16082.622      277.44572      277.44572      36841.704      36841.704     -1419.3679     -1419.3679    
     13000  -16016.197     -16016.197     -16080.116     -16080.116      247.37403      247.37403      36819.3        36819.3       -497.94133     -497.94133    
Loop time of 46.5584 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.856 ns/day, 12.933 hours/ns, 21.478 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    | 46.476     | 46.476     | 46.476     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015054   | 0.015054   | 0.015054   |   0.0 |  0.03
Output  | 3.7651e-05 | 3.7651e-05 | 3.7651e-05 |   0.0 |  0.00
Modify  | 0.06165    | 0.06165    | 0.06165    |   0.0 |  0.13
Other   |            | 0.005476   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       213384 ave      213384 max      213384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213384
Ave neighs/atom = 106.692
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 = 253.090295885358, Press = 2.37128776217721
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -16016.197     -16016.197     -16080.116     -16080.116      247.37403      247.37403      36819.3        36819.3       -497.94133     -497.94133    
     14000  -16016.647     -16016.647     -16079.973     -16079.973      245.07724      245.07724      36808.21       36808.21       359.51965      359.51965    
Loop time of 46.571 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.855 ns/day, 12.936 hours/ns, 21.473 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    | 46.489     | 46.489     | 46.489     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014956   | 0.014956   | 0.014956   |   0.0 |  0.03
Output  | 3.5767e-05 | 3.5767e-05 | 3.5767e-05 |   0.0 |  0.00
Modify  | 0.061706   | 0.061706   | 0.061706   |   0.0 |  0.13
Other   |            | 0.005517   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       213366 ave      213366 max      213366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213366
Ave neighs/atom = 106.683
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 = 252.888504473585, Press = 2.07189921689692
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -16016.647     -16016.647     -16079.973     -16079.973      245.07724      245.07724      36808.21       36808.21       359.51965      359.51965    
     15000  -16014.887     -16014.887     -16081.054     -16081.054      256.07332      256.07332      36815.504      36815.504     -183.83789     -183.83789    
Loop time of 46.5809 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.855 ns/day, 12.939 hours/ns, 21.468 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    | 46.499     | 46.499     | 46.499     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01512    | 0.01512    | 0.01512    |   0.0 |  0.03
Output  | 3.2932e-05 | 3.2932e-05 | 3.2932e-05 |   0.0 |  0.00
Modify  | 0.061699   | 0.061699   | 0.061699   |   0.0 |  0.13
Other   |            | 0.005474   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       213628 ave      213628 max      213628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213628
Ave neighs/atom = 106.814
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 = 252.969702341854, Press = 3.98214440558135
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -16014.887     -16014.887     -16081.054     -16081.054      256.07332      256.07332      36815.504      36815.504     -183.83789     -183.83789    
     16000  -16015.173     -16015.173     -16081.592     -16081.592      257.04535      257.04535      36797.38       36797.38       624.12217      624.12217    
Loop time of 46.6388 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.853 ns/day, 12.955 hours/ns, 21.441 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    | 46.556     | 46.556     | 46.556     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015145   | 0.015145   | 0.015145   |   0.0 |  0.03
Output  | 4.1618e-05 | 4.1618e-05 | 4.1618e-05 |   0.0 |  0.00
Modify  | 0.061976   | 0.061976   | 0.061976   |   0.0 |  0.13
Other   |            | 0.005361   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       213656 ave      213656 max      213656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213656
Ave neighs/atom = 106.828
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 = 253.022682083678, Press = 5.11577319479181
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -16015.173     -16015.173     -16081.592     -16081.592      257.04535      257.04535      36797.38       36797.38       624.12217      624.12217    
     17000  -16013.636     -16013.636     -16080.181     -16080.181      257.53531      257.53531      36813.626      36813.626      21.965972      21.965972    
Loop time of 46.7358 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.849 ns/day, 12.982 hours/ns, 21.397 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    | 46.654     | 46.654     | 46.654     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015047   | 0.015047   | 0.015047   |   0.0 |  0.03
Output  | 6.7938e-05 | 6.7938e-05 | 6.7938e-05 |   0.0 |  0.00
Modify  | 0.061631   | 0.061631   | 0.061631   |   0.0 |  0.13
Other   |            | 0.005241   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       214032 ave      214032 max      214032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214032
Ave neighs/atom = 107.016
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 = 253.055214281132, Press = -0.987723807508632
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -16013.636     -16013.636     -16080.181     -16080.181      257.53531      257.53531      36813.626      36813.626      21.965972      21.965972    
     18000  -16015.82      -16015.82      -16082.862     -16082.862      259.46037      259.46037      36854.852      36854.852     -2457.3615     -2457.3615    
Loop time of 46.823 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.845 ns/day, 13.006 hours/ns, 21.357 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    | 46.741     | 46.741     | 46.741     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015134   | 0.015134   | 0.015134   |   0.0 |  0.03
Output  | 3.0677e-05 | 3.0677e-05 | 3.0677e-05 |   0.0 |  0.00
Modify  | 0.061729   | 0.061729   | 0.061729   |   0.0 |  0.13
Other   |            | 0.005221   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       213670 ave      213670 max      213670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213670
Ave neighs/atom = 106.835
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 = 253.127395504843, Press = 0.404884231026261
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -16015.82      -16015.82      -16082.862     -16082.862      259.46037      259.46037      36854.852      36854.852     -2457.3615     -2457.3615    
     19000  -16016.085     -16016.085     -16079.336     -16079.336      244.78841      244.78841      36799.032      36799.032      578.1122       578.1122     
Loop time of 46.852 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.844 ns/day, 13.014 hours/ns, 21.344 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    | 46.77      | 46.77      | 46.77      |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015178   | 0.015178   | 0.015178   |   0.0 |  0.03
Output  | 4.6127e-05 | 4.6127e-05 | 4.6127e-05 |   0.0 |  0.00
Modify  | 0.061867   | 0.061867   | 0.061867   |   0.0 |  0.13
Other   |            | 0.005277   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       213224 ave      213224 max      213224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213224
Ave neighs/atom = 106.612
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 = 253.167094294821, Press = 4.95159445460197
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -16016.085     -16016.085     -16079.336     -16079.336      244.78841      244.78841      36799.032      36799.032      578.1122       578.1122     
     20000  -16016.504     -16016.504     -16081.081     -16081.081      249.91946      249.91946      36815.873      36815.873     -80.797315     -80.797315    
Loop time of 46.759 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.848 ns/day, 12.989 hours/ns, 21.386 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    | 46.677     | 46.677     | 46.677     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015117   | 0.015117   | 0.015117   |   0.0 |  0.03
Output  | 3.2912e-05 | 3.2912e-05 | 3.2912e-05 |   0.0 |  0.00
Modify  | 0.061785   | 0.061785   | 0.061785   |   0.0 |  0.13
Other   |            | 0.005263   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       213496 ave      213496 max      213496 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213496
Ave neighs/atom = 106.748
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 = 253.159125190923, Press = 3.64513080641519
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -16016.504     -16016.504     -16081.081     -16081.081      249.91946      249.91946      36815.873      36815.873     -80.797315     -80.797315    
     21000  -16015.326     -16015.326     -16079.629     -16079.629      248.85685      248.85685      36732.57       36732.57       4143.3798      4143.3798    
Loop time of 46.7135 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.850 ns/day, 12.976 hours/ns, 21.407 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    | 46.631     | 46.631     | 46.631     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015084   | 0.015084   | 0.015084   |   0.0 |  0.03
Output  | 3.2852e-05 | 3.2852e-05 | 3.2852e-05 |   0.0 |  0.00
Modify  | 0.061841   | 0.061841   | 0.061841   |   0.0 |  0.13
Other   |            | 0.005232   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       213450 ave      213450 max      213450 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213450
Ave neighs/atom = 106.725
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 = 253.163911568439, Press = -0.412907925318778
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -16015.326     -16015.326     -16079.629     -16079.629      248.85685      248.85685      36732.57       36732.57       4143.3798      4143.3798    
     22000  -16017.238     -16017.238     -16081.541     -16081.541      248.86095      248.86095      36812.321      36812.321     -87.140452     -87.140452    
Loop time of 46.7697 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.847 ns/day, 12.992 hours/ns, 21.381 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    | 46.688     | 46.688     | 46.688     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015156   | 0.015156   | 0.015156   |   0.0 |  0.03
Output  | 3.1579e-05 | 3.1579e-05 | 3.1579e-05 |   0.0 |  0.00
Modify  | 0.061738   | 0.061738   | 0.061738   |   0.0 |  0.13
Other   |            | 0.005264   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       214550 ave      214550 max      214550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214550
Ave neighs/atom = 107.275
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 = 253.165938742705, Press = 1.40629923884406
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -16017.238     -16017.238     -16081.541     -16081.541      248.86095      248.86095      36812.321      36812.321     -87.140452     -87.140452    
     23000  -16016.236     -16016.236     -16075.691     -16075.691      230.09725      230.09725      36876.886      36876.886     -3055.137      -3055.137     
Loop time of 46.8853 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.843 ns/day, 13.024 hours/ns, 21.329 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    | 46.803     | 46.803     | 46.803     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015138   | 0.015138   | 0.015138   |   0.0 |  0.03
Output  | 2.3323e-05 | 2.3323e-05 | 2.3323e-05 |   0.0 |  0.00
Modify  | 0.061914   | 0.061914   | 0.061914   |   0.0 |  0.13
Other   |            | 0.005225   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       213366 ave      213366 max      213366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213366
Ave neighs/atom = 106.683
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 = 253.177263932822, Press = 0.650802402585475
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -16016.236     -16016.236     -16075.691     -16075.691      230.09725      230.09725      36876.886      36876.886     -3055.137      -3055.137     
     24000  -16013.22      -16013.22      -16079.303     -16079.303      255.74739      255.74739      36800.651      36800.651      712.88479      712.88479    
Loop time of 47.0047 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.838 ns/day, 13.057 hours/ns, 21.274 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    | 46.922     | 46.922     | 46.922     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015357   | 0.015357   | 0.015357   |   0.0 |  0.03
Output  | 3.9474e-05 | 3.9474e-05 | 3.9474e-05 |   0.0 |  0.00
Modify  | 0.062021   | 0.062021   | 0.062021   |   0.0 |  0.13
Other   |            | 0.005279   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       212520 ave      212520 max      212520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212520
Ave neighs/atom = 106.26
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 = 253.129576045979, Press = 3.23759265657455
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -16013.22      -16013.22      -16079.303     -16079.303      255.74739      255.74739      36800.651      36800.651      712.88479      712.88479    
     25000  -16015.385     -16015.385     -16079.97      -16079.97       249.95096      249.95096      36822.893      36822.893     -342.85715     -342.85715    
Loop time of 47.0033 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.838 ns/day, 13.056 hours/ns, 21.275 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    | 46.921     | 46.921     | 46.921     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015128   | 0.015128   | 0.015128   |   0.0 |  0.03
Output  | 3.8262e-05 | 3.8262e-05 | 3.8262e-05 |   0.0 |  0.00
Modify  | 0.061989   | 0.061989   | 0.061989   |   0.0 |  0.13
Other   |            | 0.005253   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       213644 ave      213644 max      213644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213644
Ave neighs/atom = 106.822
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 = 253.178913733802, Press = 2.79115936467471
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -16015.385     -16015.385     -16079.97      -16079.97       249.95096      249.95096      36822.893      36822.893     -342.85715     -342.85715    
     26000  -16014.544     -16014.544     -16080.205     -16080.205      254.1146       254.1146       36778.229      36778.229      1896.5808      1896.5808    
Loop time of 47.0316 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.837 ns/day, 13.064 hours/ns, 21.262 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    | 46.949     | 46.949     | 46.949     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0152     | 0.0152     | 0.0152     |   0.0 |  0.03
Output  | 4.2079e-05 | 4.2079e-05 | 4.2079e-05 |   0.0 |  0.00
Modify  | 0.062044   | 0.062044   | 0.062044   |   0.0 |  0.13
Other   |            | 0.005281   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       213576 ave      213576 max      213576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213576
Ave neighs/atom = 106.788
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 = 253.148059808978, Press = 1.69621153789013
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -16014.544     -16014.544     -16080.205     -16080.205      254.1146       254.1146       36778.229      36778.229      1896.5808      1896.5808    
     27000  -16013.203     -16013.203     -16079.674     -16079.674      257.24859      257.24859      36793.624      36793.624      1132.2778      1132.2778    
Loop time of 47.024 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.837 ns/day, 13.062 hours/ns, 21.266 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    | 46.942     | 46.942     | 46.942     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015093   | 0.015093   | 0.015093   |   0.0 |  0.03
Output  | 2.9605e-05 | 2.9605e-05 | 2.9605e-05 |   0.0 |  0.00
Modify  | 0.062054   | 0.062054   | 0.062054   |   0.0 |  0.13
Other   |            | 0.005284   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       214472 ave      214472 max      214472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214472
Ave neighs/atom = 107.236
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 = 253.139352869776, Press = 0.714691824244356
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -16013.203     -16013.203     -16079.674     -16079.674      257.24859      257.24859      36793.624      36793.624      1132.2778      1132.2778    
     28000  -16017.269     -16017.269     -16077.321     -16077.321      232.4077       232.4077       36852.931      36852.931     -1798.7976     -1798.7976    
Loop time of 46.952 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.840 ns/day, 13.042 hours/ns, 21.298 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    | 46.869     | 46.869     | 46.869     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015201   | 0.015201   | 0.015201   |   0.0 |  0.03
Output  | 4.7269e-05 | 4.7269e-05 | 4.7269e-05 |   0.0 |  0.00
Modify  | 0.062057   | 0.062057   | 0.062057   |   0.0 |  0.13
Other   |            | 0.005264   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       214058 ave      214058 max      214058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214058
Ave neighs/atom = 107.029
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 = 253.114222921815, Press = 0.576764303172523
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     28000  -16017.269     -16017.269     -16077.321     -16077.321      232.4077       232.4077       36852.931      36852.931     -1798.7976     -1798.7976    
     29000  -16013.297     -16013.297     -16078.734     -16078.734      253.24817      253.24817      36781.2        36781.2        1811.7343      1811.7343    
Loop time of 46.8388 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.845 ns/day, 13.011 hours/ns, 21.350 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    | 46.755     | 46.755     | 46.755     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015512   | 0.015512   | 0.015512   |   0.0 |  0.03
Output  | 4.5185e-05 | 4.5185e-05 | 4.5185e-05 |   0.0 |  0.00
Modify  | 0.062569   | 0.062569   | 0.062569   |   0.0 |  0.13
Other   |            | 0.005424   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       212644 ave      212644 max      212644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212644
Ave neighs/atom = 106.322
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 = 253.145698214407, Press = 2.72900991811539
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     29000  -16013.297     -16013.297     -16078.734     -16078.734      253.24817      253.24817      36781.2        36781.2        1811.7343      1811.7343    
     30000  -16015.082     -16015.082     -16081.166     -16081.166      255.75472      255.75472      36811.298      36811.298      145.43435      145.43435    
Loop time of 46.7931 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.846 ns/day, 12.998 hours/ns, 21.371 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    | 46.71      | 46.71      | 46.71      |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015463   | 0.015463   | 0.015463   |   0.0 |  0.03
Output  | 8.8456e-05 | 8.8456e-05 | 8.8456e-05 |   0.0 |  0.00
Modify  | 0.062102   | 0.062102   | 0.062102   |   0.0 |  0.13
Other   |            | 0.005302   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       213854 ave      213854 max      213854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213854
Ave neighs/atom = 106.927
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 = 253.197310040257, Press = 0.495951324665404
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     30000  -16015.082     -16015.082     -16081.166     -16081.166      255.75472      255.75472      36811.298      36811.298      145.43435      145.43435    
     31000  -16016.995     -16016.995     -16080.529     -16080.529      245.88338      245.88338      36839.427      36839.427     -1626.9038     -1626.9038    
Loop time of 46.6486 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.852 ns/day, 12.958 hours/ns, 21.437 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    | 46.566     | 46.566     | 46.566     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015462   | 0.015462   | 0.015462   |   0.0 |  0.03
Output  | 7.4059e-05 | 7.4059e-05 | 7.4059e-05 |   0.0 |  0.00
Modify  | 0.062055   | 0.062055   | 0.062055   |   0.0 |  0.13
Other   |            | 0.005346   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       213694 ave      213694 max      213694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213694
Ave neighs/atom = 106.847
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 = 253.152252949015, Press = 0.444153865588829
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     31000  -16016.995     -16016.995     -16080.529     -16080.529      245.88338      245.88338      36839.427      36839.427     -1626.9038     -1626.9038    
     32000  -16015.19      -16015.19      -16079.395     -16079.395      248.48187      248.48187      36810.183      36810.183      274.96491      274.96491    
Loop time of 46.6411 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.852 ns/day, 12.956 hours/ns, 21.440 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    | 46.557     | 46.557     | 46.557     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01574    | 0.01574    | 0.01574    |   0.0 |  0.03
Output  | 3.9765e-05 | 3.9765e-05 | 3.9765e-05 |   0.0 |  0.00
Modify  | 0.062557   | 0.062557   | 0.062557   |   0.0 |  0.13
Other   |            | 0.00555    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       213204 ave      213204 max      213204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213204
Ave neighs/atom = 106.602
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 = 253.142040427502, Press = 1.75365836790483
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     32000  -16015.19      -16015.19      -16079.395     -16079.395      248.48187      248.48187      36810.183      36810.183      274.96491      274.96491    
     33000  -16017.88      -16017.88      -16080.35      -16080.35       241.76639      241.76639      36779.444      36779.444      1746.1805      1746.1805    
Loop time of 46.6497 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.852 ns/day, 12.958 hours/ns, 21.436 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    | 46.567     | 46.567     | 46.567     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015403   | 0.015403   | 0.015403   |   0.0 |  0.03
Output  | 7.6764e-05 | 7.6764e-05 | 7.6764e-05 |   0.0 |  0.00
Modify  | 0.062063   | 0.062063   | 0.062063   |   0.0 |  0.13
Other   |            | 0.005328   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       213638 ave      213638 max      213638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213638
Ave neighs/atom = 106.819
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 = 253.079631974398, Press = 0.925629939487425
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     33000  -16017.88      -16017.88      -16080.35      -16080.35       241.76639      241.76639      36779.444      36779.444      1746.1805      1746.1805    
     34000  -16016.472     -16016.472     -16080.254     -16080.254      246.84406      246.84406      36791.352      36791.352      1096.8168      1096.8168    
Loop time of 46.655 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.852 ns/day, 12.960 hours/ns, 21.434 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    | 46.572     | 46.572     | 46.572     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015614   | 0.015614   | 0.015614   |   0.0 |  0.03
Output  | 4.0716e-05 | 4.0716e-05 | 4.0716e-05 |   0.0 |  0.00
Modify  | 0.062401   | 0.062401   | 0.062401   |   0.0 |  0.13
Other   |            | 0.005433   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       213644 ave      213644 max      213644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213644
Ave neighs/atom = 106.822
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 = 253.125654858382, Press = 0.939803783273124
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     34000  -16016.472     -16016.472     -16080.254     -16080.254      246.84406      246.84406      36791.352      36791.352      1096.8168      1096.8168    
     35000  -16015.051     -16015.051     -16080.155     -16080.155      251.9601       251.9601       36816.944      36816.944     -104.44139     -104.44139    
Loop time of 46.6691 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.851 ns/day, 12.964 hours/ns, 21.427 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    | 46.586     | 46.586     | 46.586     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015667   | 0.015667   | 0.015667   |   0.0 |  0.03
Output  | 4.1308e-05 | 4.1308e-05 | 4.1308e-05 |   0.0 |  0.00
Modify  | 0.062242   | 0.062242   | 0.062242   |   0.0 |  0.13
Other   |            | 0.005348   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       213616 ave      213616 max      213616 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213616
Ave neighs/atom = 106.808
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 = 253.069280968737, Press = 1.75585973647048
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     35000  -16015.051     -16015.051     -16080.155     -16080.155      251.9601       251.9601       36816.944      36816.944     -104.44139     -104.44139    
     36000  -16016.128     -16016.128     -16081.9       -16081.9        254.54531      254.54531      36805.002      36805.002      280.51948      280.51948    
Loop time of 46.6907 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.850 ns/day, 12.970 hours/ns, 21.418 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    | 46.608     | 46.608     | 46.608     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015423   | 0.015423   | 0.015423   |   0.0 |  0.03
Output  | 3.8832e-05 | 3.8832e-05 | 3.8832e-05 |   0.0 |  0.00
Modify  | 0.06201    | 0.06201    | 0.06201    |   0.0 |  0.13
Other   |            | 0.005275   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       213374 ave      213374 max      213374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213374
Ave neighs/atom = 106.687
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
36812.8112210729

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0