# 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 3.188193798065185*${_u_distance}
variable latticeconst_converted equal 3.188193798065185*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.18819379806519
Lattice spacing in x,y,z = 3.1881938 3.1881938 3.1881938
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (31.881938 31.881938 31.881938)
  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 (31.881938 31.881938 31.881938)
  create_atoms CPU = 0.000 seconds

variable mass_converted equal 183.84*${_u_mass}
variable mass_converted equal 183.84*1

kim_interactions W

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

kim interactions W
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_ParkFellingerLenosky_2012_W__MO_560940542741_002
pair_coeff * * W
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 183.84

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 32406.6499404182    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 32406.6499404182/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 32406.6499404182/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 32406.6499404182/(1*1*${_u_distance})
variable      V0_metal equal 32406.6499404182/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 32406.6499404182*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 32406.6499404182 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000

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

Your simulation uses code contributions which should be cited:

- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6

@Article{tadmor:elliott:2011,
 author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
 title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
 journal = {{JOM}},
 year =    2011,
 volume =  63,
 number =  17,
 pages =   {17},
 doi =     {10.1007/s11837-011-0102-6}
}

- OpenKIM potential: https://openkim.org/cite/MO_560940542741_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  -17697.42      -17697.42      -17773.168     -17773.168      293.15         293.15         32406.65       32406.65       2496.506       2496.506     
      1000  -17620.202     -17620.202     -17698.279     -17698.279      302.16711      302.16711      32547.184      32547.184     -2825.0671     -2825.0671    
Loop time of 95.642 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.903 ns/day, 26.567 hours/ns, 10.456 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    | 95.559     | 95.559     | 95.559     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015612   | 0.015612   | 0.015612   |   0.0 |  0.02
Output  | 0.00015585 | 0.00015585 | 0.00015585 |   0.0 |  0.00
Modify  | 0.061368   | 0.061368   | 0.061368   |   0.0 |  0.06
Other   |            | 0.005727   |            |       |  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  -17620.202     -17620.202     -17698.279     -17698.279      302.16711      302.16711      32547.184      32547.184     -2825.0671     -2825.0671    
      2000  -17620.198     -17620.198     -17695.102     -17695.102      289.8853       289.8853       32557.253      32557.253     -3488.2631     -3488.2631    
Loop time of 96.219 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.898 ns/day, 26.728 hours/ns, 10.393 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    | 96.139     | 96.139     | 96.139     |   0.0 | 99.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014963   | 0.014963   | 0.014963   |   0.0 |  0.02
Output  | 6.2908e-05 | 6.2908e-05 | 6.2908e-05 |   0.0 |  0.00
Modify  | 0.05981    | 0.05981    | 0.05981    |   0.0 |  0.06
Other   |            | 0.005409   |            |       |  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   
      2000  -17620.198     -17620.198     -17695.102     -17695.102      289.8853       289.8853       32557.253      32557.253     -3488.2631     -3488.2631    
      3000  -17622.818     -17622.818     -17694.818     -17694.818      278.64817      278.64817      32466.913      32466.913      4673.2869      4673.2869    
Loop time of 95.9127 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.901 ns/day, 26.642 hours/ns, 10.426 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    | 95.833     | 95.833     | 95.833     |   0.0 | 99.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014883   | 0.014883   | 0.014883   |   0.0 |  0.02
Output  | 6.4662e-05 | 6.4662e-05 | 6.4662e-05 |   0.0 |  0.00
Modify  | 0.059665   | 0.059665   | 0.059665   |   0.0 |  0.06
Other   |            | 0.005369   |            |       |  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   
      3000  -17622.818     -17622.818     -17694.818     -17694.818      278.64817      278.64817      32466.913      32466.913      4673.2869      4673.2869    
      4000  -17618.093     -17618.093     -17695.33      -17695.33       298.91479      298.91479      32548.687      32548.687     -2676.9138     -2676.9138    
Loop time of 96.1355 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.899 ns/day, 26.704 hours/ns, 10.402 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    | 96.055     | 96.055     | 96.055     |   0.0 | 99.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014957   | 0.014957   | 0.014957   |   0.0 |  0.02
Output  | 6.4842e-05 | 6.4842e-05 | 6.4842e-05 |   0.0 |  0.00
Modify  | 0.05975    | 0.05975    | 0.05975    |   0.0 |  0.06
Other   |            | 0.005376   |            |       |  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   
      4000  -17618.093     -17618.093     -17695.33      -17695.33       298.91479      298.91479      32548.687      32548.687     -2676.9138     -2676.9138    
      5000  -17621.722     -17621.722     -17695.23      -17695.23       284.48289      284.48289      32504.534      32504.534      1332.1919      1332.1919    
Loop time of 96.0023 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.900 ns/day, 26.667 hours/ns, 10.416 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    | 95.922     | 95.922     | 95.922     |   0.0 | 99.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014978   | 0.014978   | 0.014978   |   0.0 |  0.02
Output  | 4.257e-05  | 4.257e-05  | 4.257e-05  |   0.0 |  0.00
Modify  | 0.059951   | 0.059951   | 0.059951   |   0.0 |  0.06
Other   |            | 0.005375   |            |       |  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 = 294.375164174912, Press = -70.0066753563482
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  -17621.722     -17621.722     -17695.23      -17695.23       284.48289      284.48289      32504.534      32504.534      1332.1919      1332.1919    
      6000  -17619.896     -17619.896     -17693.45      -17693.45       284.66132      284.66132      32511.647      32511.647      684.07412      684.07412    
Loop time of 96.1532 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.899 ns/day, 26.709 hours/ns, 10.400 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    | 96.07      | 96.07      | 96.07      |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014985   | 0.014985   | 0.014985   |   0.0 |  0.02
Output  | 4.5235e-05 | 4.5235e-05 | 4.5235e-05 |   0.0 |  0.00
Modify  | 0.062418   | 0.062418   | 0.062418   |   0.0 |  0.06
Other   |            | 0.005405   |            |       |  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 = 293.000162155847, Press = -12.300376290757
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  -17619.896     -17619.896     -17693.45      -17693.45       284.66132      284.66132      32511.647      32511.647      684.07412      684.07412    
      7000  -17622.625     -17622.625     -17696.408     -17696.408      285.54644      285.54644      32560.404      32560.404     -3921.8698     -3921.8698    
Loop time of 96.0091 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.900 ns/day, 26.669 hours/ns, 10.416 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    | 95.926     | 95.926     | 95.926     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015029   | 0.015029   | 0.015029   |   0.0 |  0.02
Output  | 4.5626e-05 | 4.5626e-05 | 4.5626e-05 |   0.0 |  0.00
Modify  | 0.0623     | 0.0623     | 0.0623     |   0.0 |  0.06
Other   |            | 0.0054     |            |       |  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 = 292.91991696514, Press = 15.3374801053596
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  -17622.625     -17622.625     -17696.408     -17696.408      285.54644      285.54644      32560.404      32560.404     -3921.8698     -3921.8698    
      8000  -17618.463     -17618.463     -17703.511     -17703.511      329.14302      329.14302      32487.869      32487.869      2481.718       2481.718     
Loop time of 96.2656 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.898 ns/day, 26.740 hours/ns, 10.388 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    | 96.182     | 96.182     | 96.182     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015113   | 0.015113   | 0.015113   |   0.0 |  0.02
Output  | 4.5736e-05 | 4.5736e-05 | 4.5736e-05 |   0.0 |  0.00
Modify  | 0.062549   | 0.062549   | 0.062549   |   0.0 |  0.06
Other   |            | 0.005409   |            |       |  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 = 293.439817864408, Press = -25.335344221055
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  -17618.463     -17618.463     -17703.511     -17703.511      329.14302      329.14302      32487.869      32487.869      2481.718       2481.718     
      9000  -17619.065     -17619.065     -17694.47      -17694.47       291.82371      291.82371      32539.201      32539.201     -1666.375      -1666.375     
Loop time of 95.957 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.900 ns/day, 26.655 hours/ns, 10.421 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    | 95.874     | 95.874     | 95.874     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015043   | 0.015043   | 0.015043   |   0.0 |  0.02
Output  | 4.6187e-05 | 4.6187e-05 | 4.6187e-05 |   0.0 |  0.00
Modify  | 0.062244   | 0.062244   | 0.062244   |   0.0 |  0.06
Other   |            | 0.005409   |            |       |  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 = 293.291778347601, Press = 10.7418470334537
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  -17619.065     -17619.065     -17694.47      -17694.47       291.82371      291.82371      32539.201      32539.201     -1666.375      -1666.375     
     10000  -17624.611     -17624.611     -17701.114     -17701.114      296.07449      296.07449      32466.997      32466.997      4227.6258      4227.6258    
Loop time of 96.1705 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.898 ns/day, 26.714 hours/ns, 10.398 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    | 96.088     | 96.088     | 96.088     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015027   | 0.015027   | 0.015027   |   0.0 |  0.02
Output  | 4.6017e-05 | 4.6017e-05 | 4.6017e-05 |   0.0 |  0.00
Modify  | 0.062355   | 0.062355   | 0.062355   |   0.0 |  0.06
Other   |            | 0.005422   |            |       |  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 = 292.92244837414, Press = 2.20812920504681
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  -17624.611     -17624.611     -17701.114     -17701.114      296.07449      296.07449      32466.997      32466.997      4227.6258      4227.6258    
     11000  -17619.858     -17619.858     -17691.316     -17691.316      276.55064      276.55064      32536.192      32536.192     -1121.943      -1121.943     
Loop time of 96.0692 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.899 ns/day, 26.686 hours/ns, 10.409 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    | 95.986     | 95.986     | 95.986     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01498    | 0.01498    | 0.01498    |   0.0 |  0.02
Output  | 5.2469e-05 | 5.2469e-05 | 5.2469e-05 |   0.0 |  0.00
Modify  | 0.062584   | 0.062584   | 0.062584   |   0.0 |  0.07
Other   |            | 0.005374   |            |       |  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 = 293.031610896252, Press = 5.20613346029625
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  -17619.858     -17619.858     -17691.316     -17691.316      276.55064      276.55064      32536.192      32536.192     -1121.943      -1121.943     
     12000  -17621.793     -17621.793     -17697.778     -17697.778      294.06915      294.06915      32509.845      32509.845      566.06506      566.06506    
Loop time of 96.3282 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.897 ns/day, 26.758 hours/ns, 10.381 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    | 96.245     | 96.245     | 96.245     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014954   | 0.014954   | 0.014954   |   0.0 |  0.02
Output  | 4.5636e-05 | 4.5636e-05 | 4.5636e-05 |   0.0 |  0.00
Modify  | 0.062364   | 0.062364   | 0.062364   |   0.0 |  0.06
Other   |            | 0.005437   |            |       |  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 = 292.989940685669, Press = -4.41248339378004
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  -17621.793     -17621.793     -17697.778     -17697.778      294.06915      294.06915      32509.845      32509.845      566.06506      566.06506    
     13000  -17619.635     -17619.635     -17694.854     -17694.854      291.10617      291.10617      32519.139      32519.139      201.50336      201.50336    
Loop time of 96.178 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.898 ns/day, 26.716 hours/ns, 10.397 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    | 96.095     | 96.095     | 96.095     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014944   | 0.014944   | 0.014944   |   0.0 |  0.02
Output  | 4.1738e-05 | 4.1738e-05 | 4.1738e-05 |   0.0 |  0.00
Modify  | 0.062387   | 0.062387   | 0.062387   |   0.0 |  0.06
Other   |            | 0.005452   |            |       |  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 = 292.982781040562, Press = 7.57071691720845
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  -17619.635     -17619.635     -17694.854     -17694.854      291.10617      291.10617      32519.139      32519.139      201.50336      201.50336    
     14000  -17620.886     -17620.886     -17698.713     -17698.713      301.19735      301.19735      32587.703      32587.703     -6537.1894     -6537.1894    
Loop time of 96.3133 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.897 ns/day, 26.754 hours/ns, 10.383 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    | 96.23      | 96.23      | 96.23      |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015006   | 0.015006   | 0.015006   |   0.0 |  0.02
Output  | 7.3138e-05 | 7.3138e-05 | 7.3138e-05 |   0.0 |  0.00
Modify  | 0.062504   | 0.062504   | 0.062504   |   0.0 |  0.06
Other   |            | 0.005446   |            |       |  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 = 292.924075439305, Press = 4.93489213588928
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  -17620.886     -17620.886     -17698.713     -17698.713      301.19735      301.19735      32587.703      32587.703     -6537.1894     -6537.1894    
     15000  -17620.669     -17620.669     -17698.838     -17698.838      302.52158      302.52158      32495.988      32495.988      1917.305       1917.305     
Loop time of 96.1995 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.898 ns/day, 26.722 hours/ns, 10.395 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    | 96.117     | 96.117     | 96.117     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014952   | 0.014952   | 0.014952   |   0.0 |  0.02
Output  | 5.5635e-05 | 5.5635e-05 | 5.5635e-05 |   0.0 |  0.00
Modify  | 0.062117   | 0.062117   | 0.062117   |   0.0 |  0.06
Other   |            | 0.005421   |            |       |  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 = 293.017121850158, Press = 4.00246013201327
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  -17620.669     -17620.669     -17698.838     -17698.838      302.52158      302.52158      32495.988      32495.988      1917.305       1917.305     
     16000  -17620.824     -17620.824     -17695.59      -17695.59       289.354        289.354        32534          32534         -1409.6977     -1409.6977    
Loop time of 96.2605 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.898 ns/day, 26.739 hours/ns, 10.388 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    | 96.178     | 96.178     | 96.178     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015084   | 0.015084   | 0.015084   |   0.0 |  0.02
Output  | 5.3972e-05 | 5.3972e-05 | 5.3972e-05 |   0.0 |  0.00
Modify  | 0.062153   | 0.062153   | 0.062153   |   0.0 |  0.06
Other   |            | 0.00542    |            |       |  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 = 292.980256891228, Press = -1.98723297990089
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  -17620.824     -17620.824     -17695.59      -17695.59       289.354        289.354        32534          32534         -1409.6977     -1409.6977    
     17000  -17619.562     -17619.562     -17697.653     -17697.653      302.22009      302.22009      32533.788      32533.788     -1604.0741     -1604.0741    
Loop time of 96.2077 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.898 ns/day, 26.724 hours/ns, 10.394 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    | 96.125     | 96.125     | 96.125     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014921   | 0.014921   | 0.014921   |   0.0 |  0.02
Output  | 5.1447e-05 | 5.1447e-05 | 5.1447e-05 |   0.0 |  0.00
Modify  | 0.062047   | 0.062047   | 0.062047   |   0.0 |  0.06
Other   |            | 0.005401   |            |       |  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 = 293.007050769618, Press = 3.85906028776078
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  -17619.562     -17619.562     -17697.653     -17697.653      302.22009      302.22009      32533.788      32533.788     -1604.0741     -1604.0741    
     18000  -17621.485     -17621.485     -17697.57      -17697.57       294.45789      294.45789      32496.938      32496.938      1887.5174      1887.5174    
Loop time of 96.2765 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.897 ns/day, 26.743 hours/ns, 10.387 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    | 96.194     | 96.194     | 96.194     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014993   | 0.014993   | 0.014993   |   0.0 |  0.02
Output  | 5.307e-05  | 5.307e-05  | 5.307e-05  |   0.0 |  0.00
Modify  | 0.062112   | 0.062112   | 0.062112   |   0.0 |  0.06
Other   |            | 0.005398   |            |       |  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 = 293.055410146031, Press = -3.68549160523963
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  -17621.485     -17621.485     -17697.57      -17697.57       294.45789      294.45789      32496.938      32496.938      1887.5174      1887.5174    
     19000  -17620.787     -17620.787     -17694.678     -17694.678      285.96586      285.96586      32491.193      32491.193      2614.3254      2614.3254    
Loop time of 96.2021 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.898 ns/day, 26.723 hours/ns, 10.395 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    | 96.12      | 96.12      | 96.12      |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014936   | 0.014936   | 0.014936   |   0.0 |  0.02
Output  | 5.2259e-05 | 5.2259e-05 | 5.2259e-05 |   0.0 |  0.00
Modify  | 0.061966   | 0.061966   | 0.061966   |   0.0 |  0.06
Other   |            | 0.005387   |            |       |  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 = 293.051085179853, Press = 8.39110186899569
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  -17620.787     -17620.787     -17694.678     -17694.678      285.96586      285.96586      32491.193      32491.193      2614.3254      2614.3254    
     20000  -17623.806     -17623.806     -17698.065     -17698.065      287.39108      287.39108      32554.499      32554.499     -3582.3452     -3582.3452    
Loop time of 96.283 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.897 ns/day, 26.745 hours/ns, 10.386 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    | 96.2       | 96.2       | 96.2       |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014996   | 0.014996   | 0.014996   |   0.0 |  0.02
Output  | 5.3862e-05 | 5.3862e-05 | 5.3862e-05 |   0.0 |  0.00
Modify  | 0.062167   | 0.062167   | 0.062167   |   0.0 |  0.06
Other   |            | 0.005375   |            |       |  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 = 293.139893252214, Press = -1.98173810871235
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  -17623.806     -17623.806     -17698.065     -17698.065      287.39108      287.39108      32554.499      32554.499     -3582.3452     -3582.3452    
     21000  -17620.44      -17620.44      -17693.157     -17693.157      281.4204       281.4204       32495.472      32495.472      2361.047       2361.047     
Loop time of 96.2223 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.898 ns/day, 26.728 hours/ns, 10.393 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    | 96.14      | 96.14      | 96.14      |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014912   | 0.014912   | 0.014912   |   0.0 |  0.02
Output  | 5.2679e-05 | 5.2679e-05 | 5.2679e-05 |   0.0 |  0.00
Modify  | 0.061981   | 0.061981   | 0.061981   |   0.0 |  0.06
Other   |            | 0.005385   |            |       |  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 = 293.068402085238, Press = 1.24196894568787
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  -17620.44      -17620.44      -17693.157     -17693.157      281.4204       281.4204       32495.472      32495.472      2361.047       2361.047     
     22000  -17623.306     -17623.306     -17697.785     -17697.785      288.23922      288.23922      32526.417      32526.417     -920.99499     -920.99499    
Loop time of 96.6652 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.894 ns/day, 26.851 hours/ns, 10.345 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    | 96.582     | 96.582     | 96.582     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015073   | 0.015073   | 0.015073   |   0.0 |  0.02
Output  | 5.1166e-05 | 5.1166e-05 | 5.1166e-05 |   0.0 |  0.00
Modify  | 0.06242    | 0.06242    | 0.06242    |   0.0 |  0.06
Other   |            | 0.005404   |            |       |  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 = 293.049106407163, Press = 6.01988527473751
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  -17623.306     -17623.306     -17697.785     -17697.785      288.23922      288.23922      32526.417      32526.417     -920.99499     -920.99499    
     23000  -17619.833     -17619.833     -17698.008     -17698.008      302.54747      302.54747      32516.992      32516.992      92.214117      92.214117    
Loop time of 96.3289 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.897 ns/day, 26.758 hours/ns, 10.381 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    | 96.246     | 96.246     | 96.246     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015006   | 0.015006   | 0.015006   |   0.0 |  0.02
Output  | 5.5665e-05 | 5.5665e-05 | 5.5665e-05 |   0.0 |  0.00
Modify  | 0.062143   | 0.062143   | 0.062143   |   0.0 |  0.06
Other   |            | 0.005407   |            |       |  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 = 292.904097377468, Press = 1.00098841538653
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  -17619.833     -17619.833     -17698.008     -17698.008      302.54747      302.54747      32516.992      32516.992      92.214117      92.214117    
     24000  -17620.816     -17620.816     -17701.189     -17701.189      311.04957      311.04957      32512.119      32512.119      136.64958      136.64958    
Loop time of 96.6555 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.894 ns/day, 26.849 hours/ns, 10.346 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    | 96.573     | 96.573     | 96.573     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015054   | 0.015054   | 0.015054   |   0.0 |  0.02
Output  | 5.4493e-05 | 5.4493e-05 | 5.4493e-05 |   0.0 |  0.00
Modify  | 0.062158   | 0.062158   | 0.062158   |   0.0 |  0.06
Other   |            | 0.0054     |            |       |  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 = 292.909770309066, Press = 2.45523331024959
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  -17620.816     -17620.816     -17701.189     -17701.189      311.04957      311.04957      32512.119      32512.119      136.64958      136.64958    
     25000  -17616.596     -17616.596     -17695.429     -17695.429      305.09317      305.09317      32534.59       32534.59      -1213.2796     -1213.2796    
Loop time of 96.4602 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.896 ns/day, 26.794 hours/ns, 10.367 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    | 96.378     | 96.378     | 96.378     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015108   | 0.015108   | 0.015108   |   0.0 |  0.02
Output  | 5.6266e-05 | 5.6266e-05 | 5.6266e-05 |   0.0 |  0.00
Modify  | 0.062076   | 0.062076   | 0.062076   |   0.0 |  0.06
Other   |            | 0.005416   |            |       |  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 = 293.031378755446, Press = 2.14452989747485
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  -17616.596     -17616.596     -17695.429     -17695.429      305.09317      305.09317      32534.59       32534.59      -1213.2796     -1213.2796    
     26000  -17621.188     -17621.188     -17695.096     -17695.096      286.03177      286.03177      32464.896      32464.896      4946.7813      4946.7813    
Loop time of 96.7076 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.893 ns/day, 26.863 hours/ns, 10.340 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    | 96.625     | 96.625     | 96.625     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015125   | 0.015125   | 0.015125   |   0.0 |  0.02
Output  | 5.2348e-05 | 5.2348e-05 | 5.2348e-05 |   0.0 |  0.00
Modify  | 0.062319   | 0.062319   | 0.062319   |   0.0 |  0.06
Other   |            | 0.005434   |            |       |  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 = 293.129958499238, Press = 2.85537001614219
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  -17621.188     -17621.188     -17695.096     -17695.096      286.03177      286.03177      32464.896      32464.896      4946.7813      4946.7813    
     27000  -17615.675     -17615.675     -17694.924     -17694.924      306.70257      306.70257      32572.852      32572.852     -4756.3355     -4756.3355    
Loop time of 96.2765 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.897 ns/day, 26.743 hours/ns, 10.387 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    | 96.194     | 96.194     | 96.194     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015019   | 0.015019   | 0.015019   |   0.0 |  0.02
Output  | 5.7919e-05 | 5.7919e-05 | 5.7919e-05 |   0.0 |  0.00
Modify  | 0.062154   | 0.062154   | 0.062154   |   0.0 |  0.06
Other   |            | 0.0054     |            |       |  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 = 293.216699951958, Press = -1.36840037650953
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  -17615.675     -17615.675     -17694.924     -17694.924      306.70257      306.70257      32572.852      32572.852     -4756.3355     -4756.3355    
     28000  -17619.974     -17619.974     -17696.635     -17696.635      296.6852       296.6852       32514.592      32514.592      325.83205      325.83205    
Loop time of 96.9144 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.892 ns/day, 26.921 hours/ns, 10.318 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    | 96.831     | 96.831     | 96.831     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015117   | 0.015117   | 0.015117   |   0.0 |  0.02
Output  | 5.4052e-05 | 5.4052e-05 | 5.4052e-05 |   0.0 |  0.00
Modify  | 0.062571   | 0.062571   | 0.062571   |   0.0 |  0.06
Other   |            | 0.005434   |            |       |  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 = 293.382559855092, Press = 1.31032729030334
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  -17619.974     -17619.974     -17696.635     -17696.635      296.6852       296.6852       32514.592      32514.592      325.83205      325.83205    
     29000  -17617.57      -17617.57      -17693.626     -17693.626      294.34728      294.34728      32522.177      32522.177     -109.36375     -109.36375    
Loop time of 96.3619 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.897 ns/day, 26.767 hours/ns, 10.378 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    | 96.28      | 96.28      | 96.28      |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014971   | 0.014971   | 0.014971   |   0.0 |  0.02
Output  | 5.6407e-05 | 5.6407e-05 | 5.6407e-05 |   0.0 |  0.00
Modify  | 0.061881   | 0.061881   | 0.061881   |   0.0 |  0.06
Other   |            | 0.005367   |            |       |  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 = 293.404181642334, Press = 1.08260684465242
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  -17617.57      -17617.57      -17693.626     -17693.626      294.34728      294.34728      32522.177      32522.177     -109.36375     -109.36375    
     30000  -17620.559     -17620.559     -17700.594     -17700.594      309.74415      309.74415      32526.028      32526.028     -1130.8769     -1130.8769    
Loop time of 96.5291 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.895 ns/day, 26.814 hours/ns, 10.360 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    | 96.446     | 96.446     | 96.446     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015157   | 0.015157   | 0.015157   |   0.0 |  0.02
Output  | 5.3521e-05 | 5.3521e-05 | 5.3521e-05 |   0.0 |  0.00
Modify  | 0.06201    | 0.06201    | 0.06201    |   0.0 |  0.06
Other   |            | 0.005387   |            |       |  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 = 293.392982841734, Press = 1.34650995652487
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  -17620.559     -17620.559     -17700.594     -17700.594      309.74415      309.74415      32526.028      32526.028     -1130.8769     -1130.8769    
     31000  -17623.197     -17623.197     -17699.111     -17699.111      293.79168      293.79168      32460.785      32460.785      4983.1012      4983.1012    
Loop time of 96.925 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.891 ns/day, 26.924 hours/ns, 10.317 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    | 96.842     | 96.842     | 96.842     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015073   | 0.015073   | 0.015073   |   0.0 |  0.02
Output  | 5.2429e-05 | 5.2429e-05 | 5.2429e-05 |   0.0 |  0.00
Modify  | 0.0622     | 0.0622     | 0.0622     |   0.0 |  0.06
Other   |            | 0.0054     |            |       |  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 = 293.300665392229, Press = 2.51973604979695
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  -17623.197     -17623.197     -17699.111     -17699.111      293.79168      293.79168      32460.785      32460.785      4983.1012      4983.1012    
     32000  -17621.636     -17621.636     -17696.586     -17696.586      290.06464      290.06464      32544.32       32544.32      -2396.2833     -2396.2833    
Loop time of 96.2764 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.897 ns/day, 26.743 hours/ns, 10.387 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    | 96.194     | 96.194     | 96.194     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014957   | 0.014957   | 0.014957   |   0.0 |  0.02
Output  | 5.0836e-05 | 5.0836e-05 | 5.0836e-05 |   0.0 |  0.00
Modify  | 0.061912   | 0.061912   | 0.061912   |   0.0 |  0.06
Other   |            | 0.005371   |            |       |  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 = 293.263890015154, Press = 0.466717330103508
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  -17621.636     -17621.636     -17696.586     -17696.586      290.06464      290.06464      32544.32       32544.32      -2396.2833     -2396.2833    
     33000  -17618.593     -17618.593     -17694.947     -17694.947      295.49971      295.49971      32498.371      32498.371      1890.3422      1890.3422    
Loop time of 96.2996 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.897 ns/day, 26.750 hours/ns, 10.384 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    | 96.217     | 96.217     | 96.217     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015101   | 0.015101   | 0.015101   |   0.0 |  0.02
Output  | 5.5956e-05 | 5.5956e-05 | 5.5956e-05 |   0.0 |  0.00
Modify  | 0.062029   | 0.062029   | 0.062029   |   0.0 |  0.06
Other   |            | 0.005373   |            |       |  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 = 293.190111504477, Press = -0.566938771561289
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  -17618.593     -17618.593     -17694.947     -17694.947      295.49971      295.49971      32498.371      32498.371      1890.3422      1890.3422    
     34000  -17624.879     -17624.879     -17699.528     -17699.528      288.89831      288.89831      32539.335      32539.335     -2449.1599     -2449.1599    
Loop time of 96.2402 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.898 ns/day, 26.733 hours/ns, 10.391 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    | 96.158     | 96.158     | 96.158     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014954   | 0.014954   | 0.014954   |   0.0 |  0.02
Output  | 4.4534e-05 | 4.4534e-05 | 4.4534e-05 |   0.0 |  0.00
Modify  | 0.061826   | 0.061826   | 0.061826   |   0.0 |  0.06
Other   |            | 0.00536    |            |       |  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 = 293.12135594931, Press = 0.851529284543477
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  -17624.879     -17624.879     -17699.528     -17699.528      288.89831      288.89831      32539.335      32539.335     -2449.1599     -2449.1599    
     35000  -17620.764     -17620.764     -17696.18      -17696.18       291.86685      291.86685      32494.474      32494.474      2190.5229      2190.5229    
Loop time of 96.2367 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.898 ns/day, 26.732 hours/ns, 10.391 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    | 96.154     | 96.154     | 96.154     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015005   | 0.015005   | 0.015005   |   0.0 |  0.02
Output  | 5.2169e-05 | 5.2169e-05 | 5.2169e-05 |   0.0 |  0.00
Modify  | 0.061992   | 0.061992   | 0.061992   |   0.0 |  0.06
Other   |            | 0.005369   |            |       |  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 = 293.025471166275, Press = 0.76634103813666
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  -17620.764     -17620.764     -17696.18      -17696.18       291.86685      291.86685      32494.474      32494.474      2190.5229      2190.5229    
     36000  -17618.842     -17618.842     -17694.136     -17694.136      291.39459      291.39459      32551.458      32551.458     -2871.1481     -2871.1481    
Loop time of 96.2482 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.898 ns/day, 26.736 hours/ns, 10.390 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    | 96.166     | 96.166     | 96.166     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014984   | 0.014984   | 0.014984   |   0.0 |  0.02
Output  | 5.2949e-05 | 5.2949e-05 | 5.2949e-05 |   0.0 |  0.00
Modify  | 0.061763   | 0.061763   | 0.061763   |   0.0 |  0.06
Other   |            | 0.005353   |            |       |  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 = 293.048539355303, Press = 1.44226748883095
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   
     36000  -17618.842     -17618.842     -17694.136     -17694.136      291.39459      291.39459      32551.458      32551.458     -2871.1481     -2871.1481    
     37000  -17622.387     -17622.387     -17696.138     -17696.138      285.42403      285.42403      32507.781      32507.781      785.85379      785.85379    
Loop time of 96.3149 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.897 ns/day, 26.754 hours/ns, 10.383 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    | 96.232     | 96.232     | 96.232     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015093   | 0.015093   | 0.015093   |   0.0 |  0.02
Output  | 5.1867e-05 | 5.1867e-05 | 5.1867e-05 |   0.0 |  0.00
Modify  | 0.061975   | 0.061975   | 0.061975   |   0.0 |  0.06
Other   |            | 0.005364   |            |       |  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 = 293.072102032323, Press = 2.20884164551376
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   
     37000  -17622.387     -17622.387     -17696.138     -17696.138      285.42403      285.42403      32507.781      32507.781      785.85379      785.85379    
     38000  -17620.479     -17620.479     -17698.223     -17698.223      300.88066      300.88066      32526.705      32526.705     -935.82532     -935.82532    
Loop time of 96.299 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.897 ns/day, 26.750 hours/ns, 10.384 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    | 96.217     | 96.217     | 96.217     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015123   | 0.015123   | 0.015123   |   0.0 |  0.02
Output  | 5.5274e-05 | 5.5274e-05 | 5.5274e-05 |   0.0 |  0.00
Modify  | 0.061949   | 0.061949   | 0.061949   |   0.0 |  0.06
Other   |            | 0.005394   |            |       |  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 = 292.964765230871, Press = 2.15011524952851
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   
     38000  -17620.479     -17620.479     -17698.223     -17698.223      300.88066      300.88066      32526.705      32526.705     -935.82532     -935.82532    
     39000  -17618.375     -17618.375     -17693.779     -17693.779      291.82421      291.82421      32507.996      32507.996      1247.5806      1247.5806    
Loop time of 96.3661 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.897 ns/day, 26.768 hours/ns, 10.377 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    | 96.284     | 96.284     | 96.284     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014958   | 0.014958   | 0.014958   |   0.0 |  0.02
Output  | 4.272e-05  | 4.272e-05  | 4.272e-05  |   0.0 |  0.00
Modify  | 0.061906   | 0.061906   | 0.061906   |   0.0 |  0.06
Other   |            | 0.00538    |            |       |  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"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
32518.1984909276

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0