# 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 2.850243076682091*${_u_distance}
variable latticeconst_converted equal 2.850243076682091*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.85024307668209
Lattice spacing in x,y,z = 2.8502431 2.8502431 2.8502431
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.502431 28.502431 28.502431)
  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 (28.502431 28.502431 28.502431)
  create_atoms CPU = 0.000 seconds

variable mass_converted equal 55.845*${_u_mass}
variable mass_converted equal 55.845*1

kim_interactions Fe

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

kim interactions Fe
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe__MO_304347095149_001
pair_coeff * * Fe
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23155.0486762528    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23155.0486762528/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23155.0486762528/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23155.0486762528/(1*1*${_u_distance})
variable      V0_metal equal 23155.0486762528/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23155.0486762528*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23155.0486762528 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_304347095149_001#item-citation

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

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -8504.9304     -8504.9304     -8580.6777     -8580.6777      293.15         293.15         23155.049      23155.049      3494.1402      3494.1402    
      1000  -8426.3946     -8426.3946     -8501.6375     -8501.6375      291.19799      291.19799      23333.565      23333.565      2945.1721      2945.1721    
Loop time of 36.541 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.364 ns/day, 10.150 hours/ns, 27.366 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    | 36.46      | 36.46      | 36.46      |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015325   | 0.015325   | 0.015325   |   0.0 |  0.04
Output  | 0.0001227  | 0.0001227  | 0.0001227  |   0.0 |  0.00
Modify  | 0.06007    | 0.06007    | 0.06007    |   0.0 |  0.16
Other   |            | 0.005551   |            |       |  0.02

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:       128000 ave      128000 max      128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -8426.3946     -8426.3946     -8501.6375     -8501.6375      291.19799      291.19799      23333.565      23333.565      2945.1721      2945.1721    
      2000  -8425.9512     -8425.9512     -8500.1523     -8500.1523      287.16625      287.16625      23362.386      23362.386      1086.2642      1086.2642    
Loop time of 41.8274 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.066 ns/day, 11.619 hours/ns, 23.908 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    | 41.747     | 41.747     | 41.747     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015031   | 0.015031   | 0.015031   |   0.0 |  0.04
Output  | 5.9813e-05 | 5.9813e-05 | 5.9813e-05 |   0.0 |  0.00
Modify  | 0.059711   | 0.059711   | 0.059711   |   0.0 |  0.14
Other   |            | 0.005469   |            |       |  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:       132616 ave      132616 max      132616 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 132616
Ave neighs/atom = 66.308
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -8425.9512     -8425.9512     -8500.1523     -8500.1523      287.16625      287.16625      23362.386      23362.386      1086.2642      1086.2642    
      3000  -8427.5267     -8427.5267     -8506.6048     -8506.6048      306.0402       306.0402       23349.687      23349.687      1276.6693      1276.6693    
Loop time of 41.9181 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.061 ns/day, 11.644 hours/ns, 23.856 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    | 41.838     | 41.838     | 41.838     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015074   | 0.015074   | 0.015074   |   0.0 |  0.04
Output  | 5.5935e-05 | 5.5935e-05 | 5.5935e-05 |   0.0 |  0.00
Modify  | 0.059696   | 0.059696   | 0.059696   |   0.0 |  0.14
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:       132182 ave      132182 max      132182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 132182
Ave neighs/atom = 66.091
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -8427.5267     -8427.5267     -8506.6048     -8506.6048      306.0402       306.0402       23349.687      23349.687      1276.6693      1276.6693    
      4000  -8425.4629     -8425.4629     -8500.1824     -8500.1824      289.17191      289.17191      23349.094      23349.094      2129.9938      2129.9938    
Loop time of 42.0678 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.054 ns/day, 11.686 hours/ns, 23.771 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    | 41.988     | 41.988     | 41.988     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015008   | 0.015008   | 0.015008   |   0.0 |  0.04
Output  | 5.884e-05  | 5.884e-05  | 5.884e-05  |   0.0 |  0.00
Modify  | 0.059716   | 0.059716   | 0.059716   |   0.0 |  0.14
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:       131476 ave      131476 max      131476 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 131476
Ave neighs/atom = 65.738
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -8425.4629     -8425.4629     -8500.1824     -8500.1824      289.17191      289.17191      23349.094      23349.094      2129.9938      2129.9938    
      5000  -8427.9406     -8427.9406     -8505.2002     -8505.2002      299.00251      299.00251      23346.451      23346.451      1691.369       1691.369     
Loop time of 42.0191 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.056 ns/day, 11.672 hours/ns, 23.799 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    | 41.939     | 41.939     | 41.939     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015106   | 0.015106   | 0.015106   |   0.0 |  0.04
Output  | 4.0366e-05 | 4.0366e-05 | 4.0366e-05 |   0.0 |  0.00
Modify  | 0.059984   | 0.059984   | 0.059984   |   0.0 |  0.14
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:       132166 ave      132166 max      132166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 132166
Ave neighs/atom = 66.083
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 = 288.8417105167, Press = -742.503342959069
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -8427.9406     -8427.9406     -8505.2002     -8505.2002      299.00251      299.00251      23346.451      23346.451      1691.369       1691.369     
      6000  -8425.9374     -8425.9374     -8498.7125     -8498.7125      281.64718      281.64718      23350.88       23350.88       2211.808       2211.808     
Loop time of 42.0164 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.056 ns/day, 11.671 hours/ns, 23.800 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    | 41.934     | 41.934     | 41.934     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015182   | 0.015182   | 0.015182   |   0.0 |  0.04
Output  | 3.8773e-05 | 3.8773e-05 | 3.8773e-05 |   0.0 |  0.00
Modify  | 0.062191   | 0.062191   | 0.062191   |   0.0 |  0.15
Other   |            | 0.005497   |            |       |  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:       131760 ave      131760 max      131760 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 131760
Ave neighs/atom = 65.88
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 = 292.184128203806, Press = -91.153264506414
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -8425.9374     -8425.9374     -8498.7125     -8498.7125      281.64718      281.64718      23350.88       23350.88       2211.808       2211.808     
      7000  -8427.415      -8427.415      -8500.7744     -8500.7744      283.90827      283.90827      23337.899      23337.899      2802.0404      2802.0404    
Loop time of 42.2588 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.045 ns/day, 11.739 hours/ns, 23.664 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    | 42.176     | 42.176     | 42.176     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015144   | 0.015144   | 0.015144   |   0.0 |  0.04
Output  | 3.8532e-05 | 3.8532e-05 | 3.8532e-05 |   0.0 |  0.00
Modify  | 0.062125   | 0.062125   | 0.062125   |   0.0 |  0.15
Other   |            | 0.005495   |            |       |  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:       132180 ave      132180 max      132180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 132180
Ave neighs/atom = 66.09
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 = 292.511751524244, Press = -60.2135325985273
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -8427.415      -8427.415      -8500.7744     -8500.7744      283.90827      283.90827      23337.899      23337.899      2802.0404      2802.0404    
      8000  -8426.4444     -8426.4444     -8502.9679     -8502.9679      296.1536       296.1536       23366.912      23366.912      613.40586      613.40586    
Loop time of 42.0952 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.052 ns/day, 11.693 hours/ns, 23.756 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    | 42.013     | 42.013     | 42.013     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015023   | 0.015023   | 0.015023   |   0.0 |  0.04
Output  | 2.8564e-05 | 2.8564e-05 | 2.8564e-05 |   0.0 |  0.00
Modify  | 0.062024   | 0.062024   | 0.062024   |   0.0 |  0.15
Other   |            | 0.005476   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       132128 ave      132128 max      132128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 132128
Ave neighs/atom = 66.064
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 = 293.344696894639, Press = -35.7318103551932
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -8426.4444     -8426.4444     -8502.9679     -8502.9679      296.1536       296.1536       23366.912      23366.912      613.40586      613.40586    
      9000  -8424.3616     -8424.3616     -8501.33       -8501.33        297.87581      297.87581      23382.154      23382.154     -153.65838     -153.65838    
Loop time of 41.9873 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.058 ns/day, 11.663 hours/ns, 23.817 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    | 41.905     | 41.905     | 41.905     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015119   | 0.015119   | 0.015119   |   0.0 |  0.04
Output  | 3.8762e-05 | 3.8762e-05 | 3.8762e-05 |   0.0 |  0.00
Modify  | 0.061978   | 0.061978   | 0.061978   |   0.0 |  0.15
Other   |            | 0.005502   |            |       |  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:       131720 ave      131720 max      131720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 131720
Ave neighs/atom = 65.86
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 = 293.546765720866, Press = -15.8417998646845
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -8424.3616     -8424.3616     -8501.33       -8501.33        297.87581      297.87581      23382.154      23382.154     -153.65838     -153.65838    
     10000  -8426.7044     -8426.7044     -8503.4737     -8503.4737      297.10486      297.10486      23389.331      23389.331     -907.99632     -907.99632    
Loop time of 42.1188 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.051 ns/day, 11.700 hours/ns, 23.742 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    | 42.036     | 42.036     | 42.036     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015103   | 0.015103   | 0.015103   |   0.0 |  0.04
Output  | 3.7821e-05 | 3.7821e-05 | 3.7821e-05 |   0.0 |  0.00
Modify  | 0.062124   | 0.062124   | 0.062124   |   0.0 |  0.15
Other   |            | 0.005479   |            |       |  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:       131818 ave      131818 max      131818 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 131818
Ave neighs/atom = 65.909
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 = 293.713362585653, Press = -16.8396228588925
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -8426.7044     -8426.7044     -8503.4737     -8503.4737      297.10486      297.10486      23389.331      23389.331     -907.99632     -907.99632    
     11000  -8427.7359     -8427.7359     -8503.2025     -8503.2025      292.06353      292.06353      23391.477      23391.477     -1142.3308     -1142.3308    
Loop time of 42.0067 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.057 ns/day, 11.669 hours/ns, 23.806 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    | 41.924     | 41.924     | 41.924     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015104   | 0.015104   | 0.015104   |   0.0 |  0.04
Output  | 2.9074e-05 | 2.9074e-05 | 2.9074e-05 |   0.0 |  0.00
Modify  | 0.06199    | 0.06199    | 0.06199    |   0.0 |  0.15
Other   |            | 0.005472   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       131608 ave      131608 max      131608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 131608
Ave neighs/atom = 65.804
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 = 293.303113386622, Press = -16.4874241468896
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -8427.7359     -8427.7359     -8503.2025     -8503.2025      292.06353      292.06353      23391.477      23391.477     -1142.3308     -1142.3308    
     12000  -8425.7733     -8425.7733     -8500.5918     -8500.5918      289.5556       289.5556       23425.448      23425.448     -3166.0316     -3166.0316    
Loop time of 41.9713 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.059 ns/day, 11.659 hours/ns, 23.826 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    | 41.889     | 41.889     | 41.889     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01507    | 0.01507    | 0.01507    |   0.0 |  0.04
Output  | 3.9715e-05 | 3.9715e-05 | 3.9715e-05 |   0.0 |  0.00
Modify  | 0.061971   | 0.061971   | 0.061971   |   0.0 |  0.15
Other   |            | 0.005477   |            |       |  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:       131654 ave      131654 max      131654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 131654
Ave neighs/atom = 65.827
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 = 293.382704484263, Press = -18.6272189603364
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -8425.7733     -8425.7733     -8500.5918     -8500.5918      289.5556       289.5556       23425.448      23425.448     -3166.0316     -3166.0316    
     13000  -8422.9786     -8422.9786     -8500.2649     -8500.2649      299.10611      299.10611      23415.12       23415.12      -2269.3647     -2269.3647    
Loop time of 42.2666 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.044 ns/day, 11.741 hours/ns, 23.659 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    | 42.184     | 42.184     | 42.184     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015      | 0.015      | 0.015      |   0.0 |  0.04
Output  | 3.8231e-05 | 3.8231e-05 | 3.8231e-05 |   0.0 |  0.00
Modify  | 0.062104   | 0.062104   | 0.062104   |   0.0 |  0.15
Other   |            | 0.00549    |            |       |  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:       131476 ave      131476 max      131476 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 131476
Ave neighs/atom = 65.738
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 = 293.271907191952, Press = -9.04440827260607
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -8422.9786     -8422.9786     -8500.2649     -8500.2649      299.10611      299.10611      23415.12       23415.12      -2269.3647     -2269.3647    
     14000  -8427.7442     -8427.7442     -8503.5        -8503.5         293.18264      293.18264      23393.335      23393.335     -1359.3132     -1359.3132    
Loop time of 42.1479 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.050 ns/day, 11.708 hours/ns, 23.726 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    | 42.065     | 42.065     | 42.065     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015065   | 0.015065   | 0.015065   |   0.0 |  0.04
Output  | 3.6068e-05 | 3.6068e-05 | 3.6068e-05 |   0.0 |  0.00
Modify  | 0.062058   | 0.062058   | 0.062058   |   0.0 |  0.15
Other   |            | 0.00549    |            |       |  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:       131632 ave      131632 max      131632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 131632
Ave neighs/atom = 65.816
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 = 293.405792305746, Press = -8.54011974209737
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -8427.7442     -8427.7442     -8503.5        -8503.5         293.18264      293.18264      23393.335      23393.335     -1359.3132     -1359.3132    
     15000  -8425.3169     -8425.3169     -8502.4659     -8502.4659      298.57442      298.57442      23399.863      23399.863     -1603.5294     -1603.5294    
Loop time of 41.9509 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.060 ns/day, 11.653 hours/ns, 23.837 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    | 41.869     | 41.869     | 41.869     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015024   | 0.015024   | 0.015024   |   0.0 |  0.04
Output  | 2.9255e-05 | 2.9255e-05 | 2.9255e-05 |   0.0 |  0.00
Modify  | 0.061823   | 0.061823   | 0.061823   |   0.0 |  0.15
Other   |            | 0.005488   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       131584 ave      131584 max      131584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 131584
Ave neighs/atom = 65.792
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 = 293.568902466382, Press = -6.92673740969315
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -8425.3169     -8425.3169     -8502.4659     -8502.4659      298.57442      298.57442      23399.863      23399.863     -1603.5294     -1603.5294    
     16000  -8424.053      -8424.053      -8499.7834     -8499.7834      293.08439      293.08439      23407.271      23407.271     -1883.4515     -1883.4515    
Loop time of 42.0608 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.054 ns/day, 11.684 hours/ns, 23.775 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    | 41.978     | 41.978     | 41.978     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015148   | 0.015148   | 0.015148   |   0.0 |  0.04
Output  | 3.8242e-05 | 3.8242e-05 | 3.8242e-05 |   0.0 |  0.00
Modify  | 0.061908   | 0.061908   | 0.061908   |   0.0 |  0.15
Other   |            | 0.005503   |            |       |  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:       131742 ave      131742 max      131742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 131742
Ave neighs/atom = 65.871
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 = 293.422238203479, Press = -5.88540599602842
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -8424.053      -8424.053      -8499.7834     -8499.7834      293.08439      293.08439      23407.271      23407.271     -1883.4515     -1883.4515    
     17000  -8428.1764     -8428.1764     -8502.5184     -8502.5184      287.71149      287.71149      23427.501      23427.501     -3696.7286     -3696.7286    
Loop time of 42.1633 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.049 ns/day, 11.712 hours/ns, 23.717 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    | 42.081     | 42.081     | 42.081     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015096   | 0.015096   | 0.015096   |   0.0 |  0.04
Output  | 3.722e-05  | 3.722e-05  | 3.722e-05  |   0.0 |  0.00
Modify  | 0.061966   | 0.061966   | 0.061966   |   0.0 |  0.15
Other   |            | 0.005538   |            |       |  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:       131940 ave      131940 max      131940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 131940
Ave neighs/atom = 65.97
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 = 293.501171707648, Press = -6.04286306067401
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -8428.1764     -8428.1764     -8502.5184     -8502.5184      287.71149      287.71149      23427.501      23427.501     -3696.7286     -3696.7286    
     18000  -8423.7859     -8423.7859     -8500.5956     -8500.5956      297.26143      297.26143      23436.189      23436.189     -3897.2848     -3897.2848    
Loop time of 41.9661 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.059 ns/day, 11.657 hours/ns, 23.829 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    | 41.884     | 41.884     | 41.884     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015003   | 0.015003   | 0.015003   |   0.0 |  0.04
Output  | 2.9366e-05 | 2.9366e-05 | 2.9366e-05 |   0.0 |  0.00
Modify  | 0.061963   | 0.061963   | 0.061963   |   0.0 |  0.15
Other   |            | 0.005475   |            |       |  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:       131410 ave      131410 max      131410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 131410
Ave neighs/atom = 65.705
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 = 293.586713681123, Press = -2.32049910979145
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -8423.7859     -8423.7859     -8500.5956     -8500.5956      297.26143      297.26143      23436.189      23436.189     -3897.2848     -3897.2848    
     19000  -8426.5837     -8426.5837     -8504.2406     -8504.2406      300.54036      300.54036      23398.294      23398.294     -1783.676      -1783.676     
Loop time of 42.0983 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.052 ns/day, 11.694 hours/ns, 23.754 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    | 42.016     | 42.016     | 42.016     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015131   | 0.015131   | 0.015131   |   0.0 |  0.04
Output  | 4.2339e-05 | 4.2339e-05 | 4.2339e-05 |   0.0 |  0.00
Modify  | 0.061961   | 0.061961   | 0.061961   |   0.0 |  0.15
Other   |            | 0.005469   |            |       |  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:       131504 ave      131504 max      131504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 131504
Ave neighs/atom = 65.752
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 = 293.654540847879, Press = -2.40015819856192
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -8426.5837     -8426.5837     -8504.2406     -8504.2406      300.54036      300.54036      23398.294      23398.294     -1783.676      -1783.676     
     20000  -8424.4639     -8424.4639     -8502.5786     -8502.5786      302.31219      302.31219      23397.509      23397.509     -1475.8438     -1475.8438    
Loop time of 42.0367 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.055 ns/day, 11.677 hours/ns, 23.789 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    | 41.954     | 41.954     | 41.954     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015138   | 0.015138   | 0.015138   |   0.0 |  0.04
Output  | 3.775e-05  | 3.775e-05  | 3.775e-05  |   0.0 |  0.00
Modify  | 0.061933   | 0.061933   | 0.061933   |   0.0 |  0.15
Other   |            | 0.005478   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       131566 ave      131566 max      131566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 131566
Ave neighs/atom = 65.783
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 = 293.682540723863, Press = -0.749663711510596
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -8424.4639     -8424.4639     -8502.5786     -8502.5786      302.31219      302.31219      23397.509      23397.509     -1475.8438     -1475.8438    
     21000  -8427.5477     -8427.5477     -8502.9809     -8502.9809      291.93418      291.93418      23384.762      23384.762     -719.30511     -719.30511    
Loop time of 42.1407 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.050 ns/day, 11.706 hours/ns, 23.730 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    | 42.058     | 42.058     | 42.058     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015087   | 0.015087   | 0.015087   |   0.0 |  0.04
Output  | 3.0176e-05 | 3.0176e-05 | 3.0176e-05 |   0.0 |  0.00
Modify  | 0.062062   | 0.062062   | 0.062062   |   0.0 |  0.15
Other   |            | 0.005438   |            |       |  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:       131654 ave      131654 max      131654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 131654
Ave neighs/atom = 65.827
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 = 293.718882370644, Press = -1.13109520773627
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -8427.5477     -8427.5477     -8502.9809     -8502.9809      291.93418      291.93418      23384.762      23384.762     -719.30511     -719.30511    
     22000  -8425.1498     -8425.1498     -8500.7195     -8500.7195      292.46244      292.46244      23384.411      23384.411     -297.58263     -297.58263    
Loop time of 42.2127 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.047 ns/day, 11.726 hours/ns, 23.690 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    | 42.13      | 42.13      | 42.13      |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015125   | 0.015125   | 0.015125   |   0.0 |  0.04
Output  | 4.1468e-05 | 4.1468e-05 | 4.1468e-05 |   0.0 |  0.00
Modify  | 0.062177   | 0.062177   | 0.062177   |   0.0 |  0.15
Other   |            | 0.005486   |            |       |  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:       131632 ave      131632 max      131632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 131632
Ave neighs/atom = 65.816
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 = 293.625905939534, Press = 0.749322428044801
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -8425.1498     -8425.1498     -8500.7195     -8500.7195      292.46244      292.46244      23384.411      23384.411     -297.58263     -297.58263    
     23000  -8424.9117     -8424.9117     -8499.281      -8499.281       287.81685      287.81685      23386.868      23386.868     -287.8275      -287.8275     
Loop time of 42.2011 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.047 ns/day, 11.723 hours/ns, 23.696 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    | 42.118     | 42.118     | 42.118     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015157   | 0.015157   | 0.015157   |   0.0 |  0.04
Output  | 4.1368e-05 | 4.1368e-05 | 4.1368e-05 |   0.0 |  0.00
Modify  | 0.06205    | 0.06205    | 0.06205    |   0.0 |  0.15
Other   |            | 0.005479   |            |       |  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:       131846 ave      131846 max      131846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 131846
Ave neighs/atom = 65.923
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 = 293.625230347116, Press = 3.01502584840319
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -8424.9117     -8424.9117     -8499.281      -8499.281       287.81685      287.81685      23386.868      23386.868     -287.8275      -287.8275     
     24000  -8430.8716     -8430.8716     -8503.9886     -8503.9886      282.97043      282.97043      23363.351      23363.351      505.47042      505.47042    
Loop time of 42.2126 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.047 ns/day, 11.726 hours/ns, 23.690 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    | 42.13      | 42.13      | 42.13      |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01506    | 0.01506    | 0.01506    |   0.0 |  0.04
Output  | 3.5016e-05 | 3.5016e-05 | 3.5016e-05 |   0.0 |  0.00
Modify  | 0.062012   | 0.062012   | 0.062012   |   0.0 |  0.15
Other   |            | 0.005465   |            |       |  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:       131800 ave      131800 max      131800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 131800
Ave neighs/atom = 65.9
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 = 293.464378392381, Press = 1.82559172153164
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -8430.8716     -8430.8716     -8503.9886     -8503.9886      282.97043      282.97043      23363.351      23363.351      505.47042      505.47042    
     25000  -8426.409      -8426.409      -8501.1524     -8501.1524      289.26477      289.26477      23364.077      23364.077      1009.2265      1009.2265    
Loop time of 42.1605 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.049 ns/day, 11.711 hours/ns, 23.719 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    | 42.078     | 42.078     | 42.078     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015044   | 0.015044   | 0.015044   |   0.0 |  0.04
Output  | 2.9486e-05 | 2.9486e-05 | 2.9486e-05 |   0.0 |  0.00
Modify  | 0.06201    | 0.06201    | 0.06201    |   0.0 |  0.15
Other   |            | 0.005461   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       131636 ave      131636 max      131636 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 131636
Ave neighs/atom = 65.818
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 = 293.388962044634, Press = 0.190149700026198
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -8426.409      -8426.409      -8501.1524     -8501.1524      289.26477      289.26477      23364.077      23364.077      1009.2265      1009.2265    
     26000  -8427.5767     -8427.5767     -8501.9909     -8501.9909      287.99063      287.99063      23356.912      23356.912      1346.5462      1346.5462    
Loop time of 42.1415 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.050 ns/day, 11.706 hours/ns, 23.730 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    | 42.059     | 42.059     | 42.059     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015022   | 0.015022   | 0.015022   |   0.0 |  0.04
Output  | 3.9564e-05 | 3.9564e-05 | 3.9564e-05 |   0.0 |  0.00
Modify  | 0.061903   | 0.061903   | 0.061903   |   0.0 |  0.15
Other   |            | 0.005476   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       131792 ave      131792 max      131792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 131792
Ave neighs/atom = 65.896
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 = 293.327595321775, Press = 0.331022258841984
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -8427.5767     -8427.5767     -8501.9909     -8501.9909      287.99063      287.99063      23356.912      23356.912      1346.5462      1346.5462    
     27000  -8426.8057     -8426.8057     -8502.1177     -8502.1177      291.46504      291.46504      23349.226      23349.226      2001.4184      2001.4184    
Loop time of 42.2626 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.044 ns/day, 11.740 hours/ns, 23.662 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    | 42.18      | 42.18      | 42.18      |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015193   | 0.015193   | 0.015193   |   0.0 |  0.04
Output  | 3.5977e-05 | 3.5977e-05 | 3.5977e-05 |   0.0 |  0.00
Modify  | 0.062      | 0.062      | 0.062      |   0.0 |  0.15
Other   |            | 0.005517   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       131946 ave      131946 max      131946 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 131946
Ave neighs/atom = 65.973
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
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
23376.7911269089

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0