# 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 3.6133156493306164*${_u_distance}
variable latticeconst_converted equal 3.6133156493306164*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61331564933062
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 = 0.001 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_KimLee_2008_CuZr__MO_407917731909_001
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 47175.6297173106    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6297173106/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6297173106/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6297173106/(1*1*${_u_distance})
variable      V0_metal equal 47175.6297173106/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47175.6297173106*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47175.6297173106 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_407917731909_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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      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         47175.63       47175.63       3430.8919      3430.8919    
      1000  -13849.002     -13849.002     -14003.684     -14003.684      299.24183      299.24183      48019.328      48019.328     -2367.7404     -2367.7404    
Loop time of 66.8678 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.292 ns/day, 18.574 hours/ns, 14.955 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.716     | 66.716     | 66.716     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022288   | 0.022288   | 0.022288   |   0.0 |  0.03
Output  | 0.00010665 | 0.00010665 | 0.00010665 |   0.0 |  0.00
Modify  | 0.11893    | 0.11893    | 0.11893    |   0.0 |  0.18
Other   |            | 0.01073    |            |       |  0.02

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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      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   
      1000  -13849.002     -13849.002     -14003.684     -14003.684      299.24183      299.24183      48019.328      48019.328     -2367.7404     -2367.7404    
      2000  -13859.305     -13859.305     -14012.236     -14012.236      295.85458      295.85458      47901.143      47901.143      142.62974      142.62974    
Loop time of 70.8896 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.219 ns/day, 19.692 hours/ns, 14.106 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.739     | 70.739     | 70.739     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022129   | 0.022129   | 0.022129   |   0.0 |  0.03
Output  | 6.3349e-05 | 6.3349e-05 | 6.3349e-05 |   0.0 |  0.00
Modify  | 0.11816    | 0.11816    | 0.11816    |   0.0 |  0.17
Other   |            | 0.01035    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5843 ave        5843 max        5843 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:       529250 ave      529250 max      529250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529250
Ave neighs/atom = 132.3125
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      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   
      2000  -13859.305     -13859.305     -14012.236     -14012.236      295.85458      295.85458      47901.143      47901.143      142.62974      142.62974    
      3000  -13856.435     -13856.435     -14011.373     -14011.373      299.73786      299.73786      47942.165      47942.165     -746.16536     -746.16536    
Loop time of 70.8309 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.220 ns/day, 19.675 hours/ns, 14.118 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.68      | 70.68      | 70.68      |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022023   | 0.022023   | 0.022023   |   0.0 |  0.03
Output  | 6.388e-05  | 6.388e-05  | 6.388e-05  |   0.0 |  0.00
Modify  | 0.11791    | 0.11791    | 0.11791    |   0.0 |  0.17
Other   |            | 0.0104     |            |       |  0.01

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:       530996 ave      530996 max      530996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530996
Ave neighs/atom = 132.749
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      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   
      3000  -13856.435     -13856.435     -14011.373     -14011.373      299.73786      299.73786      47942.165      47942.165     -746.16536     -746.16536    
      4000  -13856.343     -13856.343     -14007.995     -14007.995      293.38063      293.38063      47939.837      47939.837     -455.49599     -455.49599    
Loop time of 70.7531 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.221 ns/day, 19.654 hours/ns, 14.134 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.603     | 70.603     | 70.603     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022017   | 0.022017   | 0.022017   |   0.0 |  0.03
Output  | 6.5994e-05 | 6.5994e-05 | 6.5994e-05 |   0.0 |  0.00
Modify  | 0.11775    | 0.11775    | 0.11775    |   0.0 |  0.17
Other   |            | 0.01043    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5843 ave        5843 max        5843 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:       530960 ave      530960 max      530960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530960
Ave neighs/atom = 132.74
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      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   
      4000  -13856.343     -13856.343     -14007.995     -14007.995      293.38063      293.38063      47939.837      47939.837     -455.49599     -455.49599    
      5000  -13859.978     -13859.978     -14007.154     -14007.154      284.72245      284.72245      47898.374      47898.374      826.36639      826.36639    
Loop time of 70.7676 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.221 ns/day, 19.658 hours/ns, 14.131 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.617     | 70.617     | 70.617     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02199    | 0.02199    | 0.02199    |   0.0 |  0.03
Output  | 4.9322e-05 | 4.9322e-05 | 4.9322e-05 |   0.0 |  0.00
Modify  | 0.1182     | 0.1182     | 0.1182     |   0.0 |  0.17
Other   |            | 0.01041    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5843 ave        5843 max        5843 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:       530340 ave      530340 max      530340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530340
Ave neighs/atom = 132.585
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 = 293.810508600348, Press = 334.949140754789
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      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   
      5000  -13859.978     -13859.978     -14007.154     -14007.154      284.72245      284.72245      47898.374      47898.374      826.36639      826.36639    
      6000  -13853.348     -13853.348     -14008.924     -14008.924      300.97202      300.97202      47960.439      47960.439     -939.9283      -939.9283     
Loop time of 70.9699 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.217 ns/day, 19.714 hours/ns, 14.090 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.816     | 70.816     | 70.816     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022087   | 0.022087   | 0.022087   |   0.0 |  0.03
Output  | 5.1717e-05 | 5.1717e-05 | 5.1717e-05 |   0.0 |  0.00
Modify  | 0.12173    | 0.12173    | 0.12173    |   0.0 |  0.17
Other   |            | 0.01043    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5847 ave        5847 max        5847 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:       530800 ave      530800 max      530800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530800
Ave neighs/atom = 132.7
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 = 292.542087612406, Press = -15.9123680764866
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      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   
      6000  -13853.348     -13853.348     -14008.924     -14008.924      300.97202      300.97202      47960.439      47960.439     -939.9283      -939.9283     
      7000  -13859.988     -13859.988     -14009.647     -14009.647      289.52613      289.52613      47858.292      47858.292      1789.3869      1789.3869    
Loop time of 71.1476 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.214 ns/day, 19.763 hours/ns, 14.055 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.993     | 70.993     | 70.993     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02204    | 0.02204    | 0.02204    |   0.0 |  0.03
Output  | 4.8912e-05 | 4.8912e-05 | 4.8912e-05 |   0.0 |  0.00
Modify  | 0.12193    | 0.12193    | 0.12193    |   0.0 |  0.17
Other   |            | 0.01051    |            |       |  0.01

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:       530778 ave      530778 max      530778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530778
Ave neighs/atom = 132.6945
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 = 292.973491953525, Press = 30.9873148035644
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      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   
      7000  -13859.988     -13859.988     -14009.647     -14009.647      289.52613      289.52613      47858.292      47858.292      1789.3869      1789.3869    
      8000  -13858.608     -13858.608     -14007.995     -14007.995      289.0005       289.0005       47971.786      47971.786     -1397.5379     -1397.5379    
Loop time of 71.0074 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.217 ns/day, 19.724 hours/ns, 14.083 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.853     | 70.853     | 70.853     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022102   | 0.022102   | 0.022102   |   0.0 |  0.03
Output  | 4.9844e-05 | 4.9844e-05 | 4.9844e-05 |   0.0 |  0.00
Modify  | 0.12162    | 0.12162    | 0.12162    |   0.0 |  0.17
Other   |            | 0.01046    |            |       |  0.01

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:       531310 ave      531310 max      531310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531310
Ave neighs/atom = 132.8275
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 = 293.062142221265, Press = -12.2121180798796
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      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   
      8000  -13858.608     -13858.608     -14007.995     -14007.995      289.0005       289.0005       47971.786      47971.786     -1397.5379     -1397.5379    
      9000  -13855.399     -13855.399     -14005.368     -14005.368      290.12677      290.12677      47901.193      47901.193      1019.3209      1019.3209    
Loop time of 70.7539 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.221 ns/day, 19.654 hours/ns, 14.133 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.6       | 70.6       | 70.6       |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02203    | 0.02203    | 0.02203    |   0.0 |  0.03
Output  | 4.9182e-05 | 4.9182e-05 | 4.9182e-05 |   0.0 |  0.00
Modify  | 0.12167    | 0.12167    | 0.12167    |   0.0 |  0.17
Other   |            | 0.01048    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5842 ave        5842 max        5842 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:       530150 ave      530150 max      530150 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530150
Ave neighs/atom = 132.5375
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 = 292.743708486337, Press = 11.5909950340859
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      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   
      9000  -13855.399     -13855.399     -14005.368     -14005.368      290.12677      290.12677      47901.193      47901.193      1019.3209      1019.3209    
     10000  -13858.393     -13858.393     -14007.834     -14007.834      289.10437      289.10437      47922.369      47922.369      94.839529      94.839529    
Loop time of 70.8476 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.220 ns/day, 19.680 hours/ns, 14.115 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.693     | 70.693     | 70.693     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022086   | 0.022086   | 0.022086   |   0.0 |  0.03
Output  | 5.0715e-05 | 5.0715e-05 | 5.0715e-05 |   0.0 |  0.00
Modify  | 0.12173    | 0.12173    | 0.12173    |   0.0 |  0.17
Other   |            | 0.01042    |            |       |  0.01

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:       530654 ave      530654 max      530654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530654
Ave neighs/atom = 132.6635
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 = 292.911950113028, Press = -0.976297577983023
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      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   
     10000  -13858.393     -13858.393     -14007.834     -14007.834      289.10437      289.10437      47922.369      47922.369      94.839529      94.839529    
     11000  -13858.433     -13858.433     -14007.174     -14007.174      287.74927      287.74927      47929.495      47929.495     -88.938413     -88.938413    
Loop time of 70.8726 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.219 ns/day, 19.687 hours/ns, 14.110 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.718     | 70.718     | 70.718     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022051   | 0.022051   | 0.022051   |   0.0 |  0.03
Output  | 5.0485e-05 | 5.0485e-05 | 5.0485e-05 |   0.0 |  0.00
Modify  | 0.12165    | 0.12165    | 0.12165    |   0.0 |  0.17
Other   |            | 0.01039    |            |       |  0.01

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:       530632 ave      530632 max      530632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530632
Ave neighs/atom = 132.658
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 = 293.236925224355, Press = 3.67590997262094
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      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   
     11000  -13858.433     -13858.433     -14007.174     -14007.174      287.74927      287.74927      47929.495      47929.495     -88.938413     -88.938413    
     12000  -13854.763     -13854.763     -14006.924     -14006.924      294.36568      294.36568      47909.753      47909.753      638.60896      638.60896    
Loop time of 70.6884 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.222 ns/day, 19.636 hours/ns, 14.147 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.534     | 70.534     | 70.534     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022076   | 0.022076   | 0.022076   |   0.0 |  0.03
Output  | 4.9273e-05 | 4.9273e-05 | 4.9273e-05 |   0.0 |  0.00
Modify  | 0.12166    | 0.12166    | 0.12166    |   0.0 |  0.17
Other   |            | 0.01043    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5843 ave        5843 max        5843 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:       530496 ave      530496 max      530496 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530496
Ave neighs/atom = 132.624
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 = 293.033828980731, Press = -0.69768942250814
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      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   
     12000  -13854.763     -13854.763     -14006.924     -14006.924      294.36568      294.36568      47909.753      47909.753      638.60896      638.60896    
     13000  -13859.424     -13859.424     -14009.66      -14009.66       290.64131      290.64131      47968.386      47968.386     -1362.3192     -1362.3192    
Loop time of 70.8801 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.219 ns/day, 19.689 hours/ns, 14.108 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.726     | 70.726     | 70.726     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022021   | 0.022021   | 0.022021   |   0.0 |  0.03
Output  | 5.1076e-05 | 5.1076e-05 | 5.1076e-05 |   0.0 |  0.00
Modify  | 0.12169    | 0.12169    | 0.12169    |   0.0 |  0.17
Other   |            | 0.01039    |            |       |  0.01

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:       530658 ave      530658 max      530658 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530658
Ave neighs/atom = 132.6645
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 = 292.9816082929, Press = 0.913730484803009
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      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   
     13000  -13859.424     -13859.424     -14009.66      -14009.66       290.64131      290.64131      47968.386      47968.386     -1362.3192     -1362.3192    
     14000  -13856.538     -13856.538     -14006.477     -14006.477      290.06785      290.06785      47874.4        47874.4        1695.5172      1695.5172    
Loop time of 71.0158 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.217 ns/day, 19.727 hours/ns, 14.081 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.862     | 70.862     | 70.862     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02194    | 0.02194    | 0.02194    |   0.0 |  0.03
Output  | 8.9789e-05 | 8.9789e-05 | 8.9789e-05 |   0.0 |  0.00
Modify  | 0.12176    | 0.12176    | 0.12176    |   0.0 |  0.17
Other   |            | 0.01038    |            |       |  0.01

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:       530848 ave      530848 max      530848 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530848
Ave neighs/atom = 132.712
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.933902053877, Press = 3.07433764529737
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      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   
     14000  -13856.538     -13856.538     -14006.477     -14006.477      290.06785      290.06785      47874.4        47874.4        1695.5172      1695.5172    
     15000  -13861.27      -13861.27      -14010.731     -14010.731      289.14301      289.14301      47983.18       47983.18      -1953.9293     -1953.9293    
Loop time of 70.7839 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.221 ns/day, 19.662 hours/ns, 14.128 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.63      | 70.63      | 70.63      |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022111   | 0.022111   | 0.022111   |   0.0 |  0.03
Output  | 4.9623e-05 | 4.9623e-05 | 4.9623e-05 |   0.0 |  0.00
Modify  | 0.1218     | 0.1218     | 0.1218     |   0.0 |  0.17
Other   |            | 0.01037    |            |       |  0.01

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:       530922 ave      530922 max      530922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530922
Ave neighs/atom = 132.7305
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 = 292.769164257451, Press = -1.42594151862399
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      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   
     15000  -13861.27      -13861.27      -14010.731     -14010.731      289.14301      289.14301      47983.18       47983.18      -1953.9293     -1953.9293    
     16000  -13851.703     -13851.703     -14004.743     -14004.743      296.06741      296.06741      47878.063      47878.063      1868.5115      1868.5115    
Loop time of 70.7641 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.221 ns/day, 19.657 hours/ns, 14.131 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.61      | 70.61      | 70.61      |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022003   | 0.022003   | 0.022003   |   0.0 |  0.03
Output  | 5.4532e-05 | 5.4532e-05 | 5.4532e-05 |   0.0 |  0.00
Modify  | 0.12155    | 0.12155    | 0.12155    |   0.0 |  0.17
Other   |            | 0.01039    |            |       |  0.01

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:       530492 ave      530492 max      530492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530492
Ave neighs/atom = 132.623
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 = 292.820731648212, Press = 3.36343376498558
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      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   
     16000  -13851.703     -13851.703     -14004.743     -14004.743      296.06741      296.06741      47878.063      47878.063      1868.5115      1868.5115    
     17000  -13858.205     -13858.205     -14010.154     -14010.154      293.95634      293.95634      47936.937      47936.937     -458.09631     -458.09631    
Loop time of 70.9139 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.218 ns/day, 19.698 hours/ns, 14.102 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.759     | 70.759     | 70.759     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022072   | 0.022072   | 0.022072   |   0.0 |  0.03
Output  | 5.0415e-05 | 5.0415e-05 | 5.0415e-05 |   0.0 |  0.00
Modify  | 0.12239    | 0.12239    | 0.12239    |   0.0 |  0.17
Other   |            | 0.01042    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5843 ave        5843 max        5843 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:       530974 ave      530974 max      530974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530974
Ave neighs/atom = 132.7435
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 = 292.992690527145, Press = -0.528802322431409
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      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   
     17000  -13858.205     -13858.205     -14010.154     -14010.154      293.95634      293.95634      47936.937      47936.937     -458.09631     -458.09631    
     18000  -13850.533     -13850.533     -14004.786     -14004.786      298.41362      298.41362      47931.842      47931.842      284.30468      284.30468    
Loop time of 70.8166 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.220 ns/day, 19.671 hours/ns, 14.121 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.662     | 70.662     | 70.662     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022119   | 0.022119   | 0.022119   |   0.0 |  0.03
Output  | 4.82e-05   | 4.82e-05   | 4.82e-05   |   0.0 |  0.00
Modify  | 0.12171    | 0.12171    | 0.12171    |   0.0 |  0.17
Other   |            | 0.01044    |            |       |  0.01

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:       530788 ave      530788 max      530788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530788
Ave neighs/atom = 132.697
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 = 293.073928682047, Press = 1.64585055050039
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      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   
     18000  -13850.533     -13850.533     -14004.786     -14004.786      298.41362      298.41362      47931.842      47931.842      284.30468      284.30468    
     19000  -13859.881     -13859.881     -14009.38      -14009.38       289.21496      289.21496      47945.717      47945.717     -656.00392     -656.00392    
Loop time of 70.9721 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.217 ns/day, 19.714 hours/ns, 14.090 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.818     | 70.818     | 70.818     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022108   | 0.022108   | 0.022108   |   0.0 |  0.03
Output  | 4.8471e-05 | 4.8471e-05 | 4.8471e-05 |   0.0 |  0.00
Modify  | 0.12178    | 0.12178    | 0.12178    |   0.0 |  0.17
Other   |            | 0.01039    |            |       |  0.01

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:       530566 ave      530566 max      530566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530566
Ave neighs/atom = 132.6415
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 = 293.156511285101, Press = 0.728744423407984
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      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   
     19000  -13859.881     -13859.881     -14009.38      -14009.38       289.21496      289.21496      47945.717      47945.717     -656.00392     -656.00392    
     20000  -13853.333     -13853.333     -14006.209     -14006.209      295.7492       295.7492       47894.677      47894.677      1177.0955      1177.0955    
Loop time of 70.8235 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.220 ns/day, 19.673 hours/ns, 14.120 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.669     | 70.669     | 70.669     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022006   | 0.022006   | 0.022006   |   0.0 |  0.03
Output  | 4.9022e-05 | 4.9022e-05 | 4.9022e-05 |   0.0 |  0.00
Modify  | 0.12171    | 0.12171    | 0.12171    |   0.0 |  0.17
Other   |            | 0.01043    |            |       |  0.01

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:       530868 ave      530868 max      530868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530868
Ave neighs/atom = 132.717
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 = 293.194681291064, Press = 2.69135698154323
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      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   
     20000  -13853.333     -13853.333     -14006.209     -14006.209      295.7492       295.7492       47894.677      47894.677      1177.0955      1177.0955    
     21000  -13856.147     -13856.147     -14007.401     -14007.401      292.61186      292.61186      47970.336      47970.336     -1200.9952     -1200.9952    
Loop time of 70.9203 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.218 ns/day, 19.700 hours/ns, 14.100 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.766     | 70.766     | 70.766     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022023   | 0.022023   | 0.022023   |   0.0 |  0.03
Output  | 5.4693e-05 | 5.4693e-05 | 5.4693e-05 |   0.0 |  0.00
Modify  | 0.12158    | 0.12158    | 0.12158    |   0.0 |  0.17
Other   |            | 0.01038    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5842 ave        5842 max        5842 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:       530722 ave      530722 max      530722 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530722
Ave neighs/atom = 132.6805
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 = 293.220660117673, Press = -1.44125948960271
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      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   
     21000  -13856.147     -13856.147     -14007.401     -14007.401      292.61186      292.61186      47970.336      47970.336     -1200.9952     -1200.9952    
     22000  -13860.484     -13860.484     -14010.874     -14010.874      290.93858      290.93858      47869.188      47869.188      1267.4103      1267.4103    
Loop time of 70.902 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.219 ns/day, 19.695 hours/ns, 14.104 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.748     | 70.748     | 70.748     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021987   | 0.021987   | 0.021987   |   0.0 |  0.03
Output  | 4.8972e-05 | 4.8972e-05 | 4.8972e-05 |   0.0 |  0.00
Modify  | 0.12165    | 0.12165    | 0.12165    |   0.0 |  0.17
Other   |            | 0.01042    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5845 ave        5845 max        5845 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:       530510 ave      530510 max      530510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530510
Ave neighs/atom = 132.6275
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 = 293.188462880543, Press = 3.33858837139715
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      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   
     22000  -13860.484     -13860.484     -14010.874     -14010.874      290.93858      290.93858      47869.188      47869.188      1267.4103      1267.4103    
     23000  -13860.903     -13860.903     -14009.121     -14009.121      286.73755      286.73755      47940.999      47940.999     -620.81721     -620.81721    
Loop time of 70.9099 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.218 ns/day, 19.697 hours/ns, 14.102 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.756     | 70.756     | 70.756     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021991   | 0.021991   | 0.021991   |   0.0 |  0.03
Output  | 4.801e-05  | 4.801e-05  | 4.801e-05  |   0.0 |  0.00
Modify  | 0.12153    | 0.12153    | 0.12153    |   0.0 |  0.17
Other   |            | 0.01045    |            |       |  0.01

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:       531162 ave      531162 max      531162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531162
Ave neighs/atom = 132.7905
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 = 293.153302594588, Press = -1.27926697902654
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      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   
     23000  -13860.903     -13860.903     -14009.121     -14009.121      286.73755      286.73755      47940.999      47940.999     -620.81721     -620.81721    
     24000  -13855.19      -13855.19      -14006.349     -14006.349      292.42598      292.42598      47907.584      47907.584      718.41939      718.41939    
Loop time of 70.9144 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.218 ns/day, 19.698 hours/ns, 14.102 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.76      | 70.76      | 70.76      |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022064   | 0.022064   | 0.022064   |   0.0 |  0.03
Output  | 4.803e-05  | 4.803e-05  | 4.803e-05  |   0.0 |  0.00
Modify  | 0.12164    | 0.12164    | 0.12164    |   0.0 |  0.17
Other   |            | 0.01043    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5845 ave        5845 max        5845 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:       530626 ave      530626 max      530626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530626
Ave neighs/atom = 132.6565
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 = 293.112629309257, Press = 1.39996097100085
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      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   
     24000  -13855.19      -13855.19      -14006.349     -14006.349      292.42598      292.42598      47907.584      47907.584      718.41939      718.41939    
     25000  -13857.713     -13857.713     -14009.743     -14009.743      294.1141       294.1141       47927.224      47927.224     -197.46388     -197.46388    
Loop time of 70.7363 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.221 ns/day, 19.649 hours/ns, 14.137 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.582     | 70.582     | 70.582     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022018   | 0.022018   | 0.022018   |   0.0 |  0.03
Output  | 4.8942e-05 | 4.8942e-05 | 4.8942e-05 |   0.0 |  0.00
Modify  | 0.12158    | 0.12158    | 0.12158    |   0.0 |  0.17
Other   |            | 0.0105     |            |       |  0.01

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:       530372 ave      530372 max      530372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530372
Ave neighs/atom = 132.593
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
47924.2714369161

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0