# 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 3.613315641880036*${_u_distance}
variable latticeconst_converted equal 3.613315641880036*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61331564188004
Lattice spacing in x,y,z = 3.6133156 3.6133156 3.6133156
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.133156 36.133156 36.133156)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0 0 0) to (36.133156 36.133156 36.133156)
  create_atoms CPU = 0.005 seconds

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

kim_interactions Cu

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

kim interactions Cu
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_WangOhLee_2020_CuMo__MO_486450342170_002
pair_coeff * * Cu
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47175.6294254851    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6294254851/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6294254851/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6294254851/(1*1*${_u_distance})
variable      V0_metal equal 47175.6294254851/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47175.6294254851*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47175.6294254851 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_486450342170_002#item-citation

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

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -14008.467     -14008.467     -14160         -14160          293.15         293.15         47175.629      47175.629      3430.8868      3430.8868    
      1000  -13849.002     -13849.002     -14003.684     -14003.684      299.24183      299.24183      48019.328      48019.328     -2367.7395     -2367.7395    
Loop time of 358.002 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.241 ns/day, 99.445 hours/ns, 2.793 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 357.09     | 357.09     | 357.09     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14851    | 0.14851    | 0.14851    |   0.0 |  0.04
Output  | 0.00030631 | 0.00030631 | 0.00030631 |   0.0 |  0.00
Modify  | 0.6668     | 0.6668     | 0.6668     |   0.0 |  0.19
Other   |            | 0.09574    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       536000 ave      536000 max      536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -13849.002     -13849.002     -14003.684     -14003.684      299.24183      299.24183      48019.328      48019.328     -2367.7395     -2367.7395    
      2000  -13859.305     -13859.305     -14012.236     -14012.236      295.85458      295.85458      47901.143      47901.143      142.62946      142.62946    
Loop time of 336.887 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.256 ns/day, 93.580 hours/ns, 2.968 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 335.94     | 335.94     | 335.94     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14924    | 0.14924    | 0.14924    |   0.0 |  0.04
Output  | 0.00032671 | 0.00032671 | 0.00032671 |   0.0 |  0.00
Modify  | 0.70234    | 0.70234    | 0.70234    |   0.0 |  0.21
Other   |            | 0.09978    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       439196 ave      439196 max      439196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 439196
Ave neighs/atom = 109.799
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -13859.305     -13859.305     -14012.236     -14012.236      295.85458      295.85458      47901.143      47901.143      142.62946      142.62946    
      3000  -13856.435     -13856.435     -14011.373     -14011.373      299.73786      299.73786      47942.165      47942.165     -746.16498     -746.16498    
Loop time of 335.599 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.257 ns/day, 93.222 hours/ns, 2.980 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 334.66     | 334.66     | 334.66     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14886    | 0.14886    | 0.14886    |   0.0 |  0.04
Output  | 0.0002683  | 0.0002683  | 0.0002683  |   0.0 |  0.00
Modify  | 0.69262    | 0.69262    | 0.69262    |   0.0 |  0.21
Other   |            | 0.09935    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       442698 ave      442698 max      442698 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 442698
Ave neighs/atom = 110.6745
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -13856.435     -13856.435     -14011.373     -14011.373      299.73786      299.73786      47942.165      47942.165     -746.16498     -746.16498    
      4000  -13856.343     -13856.343     -14007.995     -14007.995      293.38063      293.38063      47939.837      47939.837     -455.49589     -455.49589    
Loop time of 336.441 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.257 ns/day, 93.456 hours/ns, 2.972 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 335.49     | 335.49     | 335.49     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15085    | 0.15085    | 0.15085    |   0.0 |  0.04
Output  | 0.00022864 | 0.00022864 | 0.00022864 |   0.0 |  0.00
Modify  | 0.7033     | 0.7033     | 0.7033     |   0.0 |  0.21
Other   |            | 0.09985    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       441522 ave      441522 max      441522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 441522
Ave neighs/atom = 110.3805
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -13856.343     -13856.343     -14007.995     -14007.995      293.38063      293.38063      47939.837      47939.837     -455.49589     -455.49589    
      5000  -13859.978     -13859.978     -14007.154     -14007.154      284.72244      284.72244      47898.374      47898.374      826.36685      826.36685    
Loop time of 336.629 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.257 ns/day, 93.508 hours/ns, 2.971 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 335.68     | 335.68     | 335.68     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14855    | 0.14855    | 0.14855    |   0.0 |  0.04
Output  | 0.00018898 | 0.00018898 | 0.00018898 |   0.0 |  0.00
Modify  | 0.69736    | 0.69736    | 0.69736    |   0.0 |  0.21
Other   |            | 0.09908    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       441398 ave      441398 max      441398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 441398
Ave neighs/atom = 110.3495
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 = 293.81050963159, Press = 334.948759618013
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -13859.978     -13859.978     -14007.154     -14007.154      284.72244      284.72244      47898.374      47898.374      826.36685      826.36685    
      6000  -13853.348     -13853.348     -14008.924     -14008.924      300.97202      300.97202      47960.439      47960.439     -939.92931     -939.92931    
Loop time of 337.903 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.256 ns/day, 93.862 hours/ns, 2.959 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 336.92     | 336.92     | 336.92     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14942    | 0.14942    | 0.14942    |   0.0 |  0.04
Output  | 0.00023081 | 0.00023081 | 0.00023081 |   0.0 |  0.00
Modify  | 0.73065    | 0.73065    | 0.73065    |   0.0 |  0.22
Other   |            | 0.09871    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       443310 ave      443310 max      443310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 443310
Ave neighs/atom = 110.8275
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 = 292.54208759056, Press = -15.9123500119962
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -13853.348     -13853.348     -14008.924     -14008.924      300.97202      300.97202      47960.439      47960.439     -939.92931     -939.92931    
      7000  -13859.988     -13859.988     -14009.647     -14009.647      289.52613      289.52613      47858.292      47858.292      1789.3881      1789.3881    
Loop time of 336.353 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.257 ns/day, 93.431 hours/ns, 2.973 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 335.39     | 335.39     | 335.39     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14967    | 0.14967    | 0.14967    |   0.0 |  0.04
Output  | 0.00018852 | 0.00018852 | 0.00018852 |   0.0 |  0.00
Modify  | 0.71603    | 0.71603    | 0.71603    |   0.0 |  0.21
Other   |            | 0.09894    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       440858 ave      440858 max      440858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 440858
Ave neighs/atom = 110.2145
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 = 292.973492038776, Press = 30.9873020620741
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -13859.988     -13859.988     -14009.647     -14009.647      289.52613      289.52613      47858.292      47858.292      1789.3881      1789.3881    
      8000  -13858.608     -13858.608     -14007.995     -14007.995      289.00049      289.00049      47971.786      47971.786     -1397.5391     -1397.5391    
Loop time of 339.423 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.255 ns/day, 94.284 hours/ns, 2.946 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 338.44     | 338.44     | 338.44     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14947    | 0.14947    | 0.14947    |   0.0 |  0.04
Output  | 0.00018652 | 0.00018652 | 0.00018652 |   0.0 |  0.00
Modify  | 0.73145    | 0.73145    | 0.73145    |   0.0 |  0.22
Other   |            | 0.09862    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       444386 ave      444386 max      444386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 444386
Ave neighs/atom = 111.0965
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 = 293.062142336376, Press = -12.2121029526968
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -13858.608     -13858.608     -14007.995     -14007.995      289.00049      289.00049      47971.786      47971.786     -1397.5391     -1397.5391    
      9000  -13855.399     -13855.399     -14005.368     -14005.368      290.12677      290.12677      47901.193      47901.193      1019.3222      1019.3222    
Loop time of 336.932 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.256 ns/day, 93.592 hours/ns, 2.968 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 335.95     | 335.95     | 335.95     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14962    | 0.14962    | 0.14962    |   0.0 |  0.04
Output  | 0.00018538 | 0.00018538 | 0.00018538 |   0.0 |  0.00
Modify  | 0.72707    | 0.72707    | 0.72707    |   0.0 |  0.22
Other   |            | 0.1006     |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       440806 ave      440806 max      440806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 440806
Ave neighs/atom = 110.2015
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 = 292.743708619637, Press = 11.5910056771125
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -13855.399     -13855.399     -14005.368     -14005.368      290.12677      290.12677      47901.193      47901.193      1019.3222      1019.3222    
     10000  -13858.393     -13858.393     -14007.834     -14007.834      289.10436      289.10436      47922.369      47922.369      94.838354      94.838354    
Loop time of 340.651 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.254 ns/day, 94.625 hours/ns, 2.936 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 339.67     | 339.67     | 339.67     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15077    | 0.15077    | 0.15077    |   0.0 |  0.04
Output  | 0.00018774 | 0.00018774 | 0.00018774 |   0.0 |  0.00
Modify  | 0.73354    | 0.73354    | 0.73354    |   0.0 |  0.22
Other   |            | 0.09963    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       442786 ave      442786 max      442786 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 442786
Ave neighs/atom = 110.6965
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 = 292.911949834607, Press = -0.976305959044416
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -13858.393     -13858.393     -14007.834     -14007.834      289.10436      289.10436      47922.369      47922.369      94.838354      94.838354    
     11000  -13858.434     -13858.434     -14007.174     -14007.174      287.74911      287.74911      47929.494      47929.494     -88.929422     -88.929422    
Loop time of 339.657 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.254 ns/day, 94.349 hours/ns, 2.944 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 338.67     | 338.67     | 338.67     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15022    | 0.15022    | 0.15022    |   0.0 |  0.04
Output  | 0.00018764 | 0.00018764 | 0.00018764 |   0.0 |  0.00
Modify  | 0.73721    | 0.73721    | 0.73721    |   0.0 |  0.22
Other   |            | 0.09984    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       442088 ave      442088 max      442088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 442088
Ave neighs/atom = 110.522
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 = 293.236922130306, Press = 3.67591239595313
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -13858.434     -13858.434     -14007.174     -14007.174      287.74911      287.74911      47929.494      47929.494     -88.929422     -88.929422    
     12000  -13854.763     -13854.763     -14006.924     -14006.924      294.36564      294.36564      47909.753      47909.753      638.59762      638.59762    
Loop time of 337.56 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.256 ns/day, 93.767 hours/ns, 2.962 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 336.58     | 336.58     | 336.58     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1511     | 0.1511     | 0.1511     |   0.0 |  0.04
Output  | 0.00018901 | 0.00018901 | 0.00018901 |   0.0 |  0.00
Modify  | 0.73128    | 0.73128    | 0.73128    |   0.0 |  0.22
Other   |            | 0.09931    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       442314 ave      442314 max      442314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 442314
Ave neighs/atom = 110.5785
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 = 293.03382517341, Press = -0.697667562841475
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -13854.763     -13854.763     -14006.924     -14006.924      294.36564      294.36564      47909.753      47909.753      638.59762      638.59762    
     13000  -13859.425     -13859.425     -14009.66      -14009.66       290.64118      290.64118      47968.386      47968.386     -1362.319      -1362.319     
Loop time of 341.06 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.253 ns/day, 94.739 hours/ns, 2.932 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 340.07     | 340.07     | 340.07     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15185    | 0.15185    | 0.15185    |   0.0 |  0.04
Output  | 0.00018667 | 0.00018667 | 0.00018667 |   0.0 |  0.00
Modify  | 0.7367     | 0.7367     | 0.7367     |   0.0 |  0.22
Other   |            | 0.1014     |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       442576 ave      442576 max      442576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 442576
Ave neighs/atom = 110.644
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 = 292.981598714051, Press = 0.913670590020535
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -13859.425     -13859.425     -14009.66      -14009.66       290.64118      290.64118      47968.386      47968.386     -1362.319      -1362.319     
     14000  -13856.538     -13856.538     -14006.477     -14006.477      290.06778      290.06778      47874.4        47874.4        1695.5182      1695.5182    
Loop time of 338.468 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.255 ns/day, 94.019 hours/ns, 2.954 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 337.49     | 337.49     | 337.49     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15009    | 0.15009    | 0.15009    |   0.0 |  0.04
Output  | 0.0001887  | 0.0001887  | 0.0001887  |   0.0 |  0.00
Modify  | 0.73082    | 0.73082    | 0.73082    |   0.0 |  0.22
Other   |            | 0.09963    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       440570 ave      440570 max      440570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 440570
Ave neighs/atom = 110.1425
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 = 292.933886137978, Press = 3.07443279536877
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -13856.538     -13856.538     -14006.477     -14006.477      290.06778      290.06778      47874.4        47874.4        1695.5182      1695.5182    
     15000  -13861.269     -13861.269     -14010.731     -14010.731      289.14356      289.14356      47983.181      47983.181     -1953.928      -1953.928     
Loop time of 344.515 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.251 ns/day, 95.699 hours/ns, 2.903 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 343.5      | 343.5      | 343.5      |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15397    | 0.15397    | 0.15397    |   0.0 |  0.04
Output  | 0.0002248  | 0.0002248  | 0.0002248  |   0.0 |  0.00
Modify  | 0.75541    | 0.75541    | 0.75541    |   0.0 |  0.22
Other   |            | 0.1017     |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       443758 ave      443758 max      443758 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 443758
Ave neighs/atom = 110.9395
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 = 292.769147517925, Press = -1.42598201463422
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -13861.269     -13861.269     -14010.731     -14010.731      289.14356      289.14356      47983.181      47983.181     -1953.928      -1953.928     
     16000  -13851.701     -13851.701     -14004.742     -14004.742      296.069        296.069        47878.072      47878.072      1868.4167      1868.4167    
Loop time of 338.179 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.255 ns/day, 93.939 hours/ns, 2.957 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 337.19     | 337.19     | 337.19     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15156    | 0.15156    | 0.15156    |   0.0 |  0.04
Output  | 0.00025885 | 0.00025885 | 0.00025885 |   0.0 |  0.00
Modify  | 0.73322    | 0.73322    | 0.73322    |   0.0 |  0.22
Other   |            | 0.09996    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       440282 ave      440282 max      440282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 440282
Ave neighs/atom = 110.0705
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 = 292.82076950243, Press = 3.36358204210081
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -13851.701     -13851.701     -14004.742     -14004.742      296.069        296.069        47878.072      47878.072      1868.4167      1868.4167    
     17000  -13858.206     -13858.206     -14010.155     -14010.155      293.95512      293.95512      47936.933      47936.933     -458.06157     -458.06157    
Loop time of 340.153 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.254 ns/day, 94.487 hours/ns, 2.940 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 339.17     | 339.17     | 339.17     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14929    | 0.14929    | 0.14929    |   0.0 |  0.04
Output  | 0.00018716 | 0.00018716 | 0.00018716 |   0.0 |  0.00
Modify  | 0.73192    | 0.73192    | 0.73192    |   0.0 |  0.22
Other   |            | 0.0998     |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       443288 ave      443288 max      443288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 443288
Ave neighs/atom = 110.822
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.992695563118, Press = -0.529119896493246
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -13858.206     -13858.206     -14010.155     -14010.155      293.95512      293.95512      47936.933      47936.933     -458.06157     -458.06157    
     18000  -13850.535     -13850.535     -14004.787     -14004.787      298.41226      298.41226      47931.843      47931.843      284.12166      284.12166    
Loop time of 339.393 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.255 ns/day, 94.276 hours/ns, 2.946 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 338.4      | 338.4      | 338.4      |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15126    | 0.15126    | 0.15126    |   0.0 |  0.04
Output  | 0.00023961 | 0.00023961 | 0.00023961 |   0.0 |  0.00
Modify  | 0.73765    | 0.73765    | 0.73765    |   0.0 |  0.22
Other   |            | 0.09973    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       441808 ave      441808 max      441808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 441808
Ave neighs/atom = 110.452
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 = 293.073989441748, Press = 1.64535818447267
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -13850.535     -13850.535     -14004.787     -14004.787      298.41226      298.41226      47931.843      47931.843      284.12166      284.12166    
     19000  -13859.881     -13859.881     -14009.379     -14009.379      289.21327      289.21327      47945.762      47945.762     -657.26266     -657.26266    
Loop time of 334.037 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.259 ns/day, 92.788 hours/ns, 2.994 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 333.07     | 333.07     | 333.07     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14868    | 0.14868    | 0.14868    |   0.0 |  0.04
Output  | 0.00022995 | 0.00022995 | 0.00022995 |   0.0 |  0.00
Modify  | 0.72142    | 0.72142    | 0.72142    |   0.0 |  0.22
Other   |            | 0.09846    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       441952 ave      441952 max      441952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 441952
Ave neighs/atom = 110.488
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 = 293.156576565763, Press = 0.731487752254485
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -13859.881     -13859.881     -14009.379     -14009.379      289.21327      289.21327      47945.762      47945.762     -657.26266     -657.26266    
     20000  -13853.327     -13853.327     -14006.206     -14006.206      295.7549       295.7549       47894.635      47894.635      1178.7931      1178.7931    
Loop time of 335.417 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.258 ns/day, 93.171 hours/ns, 2.981 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 334.44     | 334.44     | 334.44     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14987    | 0.14987    | 0.14987    |   0.0 |  0.04
Output  | 0.00018934 | 0.00018934 | 0.00018934 |   0.0 |  0.00
Modify  | 0.72625    | 0.72625    | 0.72625    |   0.0 |  0.22
Other   |            | 0.09911    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       441826 ave      441826 max      441826 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 441826
Ave neighs/atom = 110.4565
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 = 293.195245765719, Press = 2.68980017507844
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -13853.327     -13853.327     -14006.206     -14006.206      295.7549       295.7549       47894.635      47894.635      1178.7931      1178.7931    
     21000  -13856.172     -13856.172     -14007.412     -14007.412      292.58355      292.58355      47970.394      47970.394     -1204.2043     -1204.2043    
Loop time of 336.114 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.257 ns/day, 93.365 hours/ns, 2.975 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 335.14     | 335.14     | 335.14     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14921    | 0.14921    | 0.14921    |   0.0 |  0.04
Output  | 0.00023152 | 0.00023152 | 0.00023152 |   0.0 |  0.00
Modify  | 0.72339    | 0.72339    | 0.72339    |   0.0 |  0.22
Other   |            | 0.09868    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       443254 ave      443254 max      443254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 443254
Ave neighs/atom = 110.8135
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 = 293.221317858382, Press = -1.44243377674737
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -13856.172     -13856.172     -14007.412     -14007.412      292.58355      292.58355      47970.394      47970.394     -1204.2043     -1204.2043    
     22000  -13860.333     -13860.333     -14010.793     -14010.793      291.07498      291.07498      47870.827      47870.827      1231.0206      1231.0206    
Loop time of 335.046 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.258 ns/day, 93.068 hours/ns, 2.985 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 334.08     | 334.08     | 334.08     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14753    | 0.14753    | 0.14753    |   0.0 |  0.04
Output  | 0.00018733 | 0.00018733 | 0.00018733 |   0.0 |  0.00
Modify  | 0.71848    | 0.71848    | 0.71848    |   0.0 |  0.21
Other   |            | 0.09975    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       440508 ave      440508 max      440508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 440508
Ave neighs/atom = 110.127
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 = 293.18953323895, Press = 3.29637905875098
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -13860.333     -13860.333     -14010.793     -14010.793      291.07498      291.07498      47870.827      47870.827      1231.0206      1231.0206    
     23000  -13856.085     -13856.085     -14006.533     -14006.533      291.05174      291.05174      47952.56       47952.56      -611.92292     -611.92292    
Loop time of 339.171 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.255 ns/day, 94.214 hours/ns, 2.948 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 338.18     | 338.18     | 338.18     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15087    | 0.15087    | 0.15087    |   0.0 |  0.04
Output  | 0.00023924 | 0.00023924 | 0.00023924 |   0.0 |  0.00
Modify  | 0.73616    | 0.73616    | 0.73616    |   0.0 |  0.22
Other   |            | 0.1006     |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       444152 ave      444152 max      444152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 444152
Ave neighs/atom = 111.038
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 = 293.214558218472, Press = -1.40342166438168
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -13856.085     -13856.085     -14006.533     -14006.533      291.05174      291.05174      47952.56       47952.56      -611.92292     -611.92292    
     24000  -13852.134     -13852.134     -14004.744     -14004.744      295.2339       295.2339       47917.766      47917.766      634.96677      634.96677    
Loop time of 334.239 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.258 ns/day, 92.844 hours/ns, 2.992 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 333.28     | 333.28     | 333.28     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14923    | 0.14923    | 0.14923    |   0.0 |  0.04
Output  | 0.00018552 | 0.00018552 | 0.00018552 |   0.0 |  0.00
Modify  | 0.71396    | 0.71396    | 0.71396    |   0.0 |  0.21
Other   |            | 0.09897    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       441236 ave      441236 max      441236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 441236
Ave neighs/atom = 110.309
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 = 293.201204649862, Press = 1.26004042538144
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -13852.134     -13852.134     -14004.744     -14004.744      295.2339       295.2339       47917.766      47917.766      634.96677      634.96677    
     25000  -13858.519     -13858.519     -14010.257     -14010.257      293.54661      293.54661      47926.339      47926.339     -236.95422     -236.95422    
Loop time of 339.458 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.255 ns/day, 94.294 hours/ns, 2.946 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 338.48     | 338.48     | 338.48     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14985    | 0.14985    | 0.14985    |   0.0 |  0.04
Output  | 0.00022942 | 0.00022942 | 0.00022942 |   0.0 |  0.00
Modify  | 0.72846    | 0.72846    | 0.72846    |   0.0 |  0.21
Other   |            | 0.09968    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       442442 ave      442442 max      442442 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 442442
Ave neighs/atom = 110.6105
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
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
47924.8914224502

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0