# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 2.5751821175217633*${_u_distance}
variable latticeconst_converted equal 2.5751821175217633*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  2.57518211752176
Lattice spacing in x,y,z = 2.5751821 2.5751821 2.5751821
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (25.751821 25.751821 25.751821)
  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 (25.751821 25.751821 25.751821)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

kim interactions Ni
#=== BEGIN kim interactions ==================================
pair_style kim SNAP_ZuoChenLi_2019quadratic_Ni__MO_263593395744_000
pair_coeff * * Ni
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 17077.4822901977    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 17077.4822901977/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 17077.4822901977/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 17077.4822901977/(1*1*${_u_distance})
variable      V0_metal equal 17077.4822901977/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 17077.4822901977*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 17077.4822901977 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.01*${_u_time}
variable Tdamp_converted equal 0.01*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 0.1*${_u_time}
variable Pdamp_converted equal 0.1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.01               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.01               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.01               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.01               iso 0 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 1000
fix           avgmyPress all ave/time 5 20 100 v_P_metal  ave running start 1000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal  ave running start 1000

# 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  "313.15 - 1.0"
variable      T_up  equal  "313.15 + 1.0"
variable      P_low equal  "0.0 - 5.0"
variable      P_up  equal  "0.0 + 5.0"

# 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 Project: doi: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_263593395744_000#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 = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -825690.31     -825690.31     -825852.19     -825852.19      313.15         313.15         17077.482      17077.482      10115.09       10115.09     
      1000   255.01878      255.01878      92.305955      92.305955      314.77899      314.77899      1546063.6      1546063.6      158.55704      158.55704    
Loop time of 198.024 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.436 ns/day, 55.007 hours/ns, 5.050 timesteps/s, 20.200 katom-step/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 197.86     | 197.86     | 197.86     |   0.0 | 99.92
Neigh   | 0.024793   | 0.024793   | 0.024793   |   0.0 |  0.01
Comm    | 0.0084368  | 0.0084368  | 0.0084368  |   0.0 |  0.00
Output  | 5.5715e-05 | 5.5715e-05 | 5.5715e-05 |   0.0 |  0.00
Modify  | 0.11859    | 0.11859    | 0.11859    |   0.0 |  0.06
Other   |            | 0.00932    |            |       |  0.00

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           1323 ave        1323 max        1323 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:         5532 ave        5532 max        5532 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 5532
Ave neighs/atom = 1.383
Neighbor list builds = 17
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 = 313.440686786154, Press = 154.360224246012
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 = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 40 40 40
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.856 | 3.856 | 3.856 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000   255.01878      255.01878      92.305955      92.305955      314.77899      314.77899      1546063.6      1546063.6      158.55704      158.55704    
      2000   257.63948      257.63948      91.786782      91.786782      320.8533       320.8533       1875159        1875159        116.31052      116.31052    
Loop time of 197.243 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.438 ns/day, 54.790 hours/ns, 5.070 timesteps/s, 20.280 katom-step/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 197.08     | 197.08     | 197.08     |   0.0 | 99.92
Neigh   | 0.026176   | 0.026176   | 0.026176   |   0.0 |  0.01
Comm    | 0.0073172  | 0.0073172  | 0.0073172  |   0.0 |  0.00
Output  | 4.2089e-05 | 4.2089e-05 | 4.2089e-05 |   0.0 |  0.00
Modify  | 0.12154    | 0.12154    | 0.12154    |   0.0 |  0.06
Other   |            | 0.008989   |            |       |  0.00

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           1226 ave        1226 max        1226 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:         5330 ave        5330 max        5330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 5330
Ave neighs/atom = 1.3325
Neighbor list builds = 18
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 = 313.210498113451, Press = 132.906301038558
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 = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 43 43 43
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.93 | 3.93 | 3.93 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000   257.63948      257.63948      91.786782      91.786782      320.8533       320.8533       1875159        1875159        116.31052      116.31052    
      3000   251.01748      251.01748      91.375608      91.375608      308.83803      308.83803      2246840        2246840        90.397627      90.397627    
Loop time of 196.936 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.439 ns/day, 54.704 hours/ns, 5.078 timesteps/s, 20.311 katom-step/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 196.77     | 196.77     | 196.77     |   0.0 | 99.91
Neigh   | 0.030864   | 0.030864   | 0.030864   |   0.0 |  0.02
Comm    | 0.0069101  | 0.0069101  | 0.0069101  |   0.0 |  0.00
Output  | 4.5887e-05 | 4.5887e-05 | 4.5887e-05 |   0.0 |  0.00
Modify  | 0.12159    | 0.12159    | 0.12159    |   0.0 |  0.06
Other   |            | 0.008998   |            |       |  0.00

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           1178 ave        1178 max        1178 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:         4516 ave        4516 max        4516 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4516
Ave neighs/atom = 1.129
Neighbor list builds = 22
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 = 312.9511993823, Press = 118.018456111377
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 = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 46 46 46
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.014 | 4.014 | 4.014 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000   251.01748      251.01748      91.375608      91.375608      308.83803      308.83803      2246840        2246840        90.397627      90.397627    
      4000   250.37441      250.37441      89.939268      89.939268      310.37267      310.37267      2676380.5      2676380.5      76.809917      76.809917    
Loop time of 197.214 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.438 ns/day, 54.782 hours/ns, 5.071 timesteps/s, 20.283 katom-step/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 197.05     | 197.05     | 197.05     |   0.0 | 99.92
Neigh   | 0.028612   | 0.028612   | 0.028612   |   0.0 |  0.01
Comm    | 0.0065306  | 0.0065306  | 0.0065306  |   0.0 |  0.00
Output  | 4.833e-05  | 4.833e-05  | 4.833e-05  |   0.0 |  0.00
Modify  | 0.12182    | 0.12182    | 0.12182    |   0.0 |  0.06
Other   |            | 0.008974   |            |       |  0.00

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           1111 ave        1111 max        1111 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:         3796 ave        3796 max        3796 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3796
Ave neighs/atom = 0.949
Neighbor list builds = 21
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 = 313.036440214402, Press = 106.502705729831
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 = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 48 48 48
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.075 | 4.075 | 4.075 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000   250.37441      250.37441      89.939268      89.939268      310.37267      310.37267      2676380.5      2676380.5      76.809917      76.809917    
      5000   247.96425      247.96425      87.243655      87.243655      310.92489      310.92489      3164109.8      3164109.8      56.300342      56.300342    
Loop time of 197.12 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.438 ns/day, 54.756 hours/ns, 5.073 timesteps/s, 20.292 katom-step/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 196.95     | 196.95     | 196.95     |   0.0 | 99.91
Neigh   | 0.035892   | 0.035892   | 0.035892   |   0.0 |  0.02
Comm    | 0.006922   | 0.006922   | 0.006922   |   0.0 |  0.00
Output  | 4.1808e-05 | 4.1808e-05 | 4.1808e-05 |   0.0 |  0.00
Modify  | 0.12186    | 0.12186    | 0.12186    |   0.0 |  0.06
Other   |            | 0.00912    |            |       |  0.00

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           1064 ave        1064 max        1064 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:         3112 ave        3112 max        3112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3112
Ave neighs/atom = 0.778
Neighbor list builds = 27
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 = 313.097018455633, Press = 96.7081471161324
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 = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 51 51 51
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.177 | 4.177 | 4.177 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000   247.96425      247.96425      87.243655      87.243655      310.92489      310.92489      3164109.8      3164109.8      56.300342      56.300342    
      6000   251.23754      251.23754      90.933863      90.933863      310.11832      310.11832      3728401.7      3728401.7      56.172889      56.172889    
Loop time of 197.069 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.438 ns/day, 54.741 hours/ns, 5.074 timesteps/s, 20.297 katom-step/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 196.9      | 196.9      | 196.9      |   0.0 | 99.91
Neigh   | 0.031376   | 0.031376   | 0.031376   |   0.0 |  0.02
Comm    | 0.0061554  | 0.0061554  | 0.0061554  |   0.0 |  0.00
Output  | 4.772e-05  | 4.772e-05  | 4.772e-05  |   0.0 |  0.00
Modify  | 0.12195    | 0.12195    | 0.12195    |   0.0 |  0.06
Other   |            | 0.009013   |            |       |  0.00

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            992 ave         992 max         992 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:         2682 ave        2682 max        2682 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2682
Ave neighs/atom = 0.6705
Neighbor list builds = 24
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 = 313.172716640782, Press = 88.5596039031131
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 = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 54 54 54
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.29 | 4.29 | 4.29 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000   251.23754      251.23754      90.933863      90.933863      310.11832      310.11832      3728401.7      3728401.7      56.172889      56.172889    
      7000   252.28623      252.28623      87.381646      87.381646      319.0191       319.0191       4389380.8      4389380.8      41.003277      41.003277    
Loop time of 196.955 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.439 ns/day, 54.710 hours/ns, 5.077 timesteps/s, 20.309 katom-step/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 196.78     | 196.78     | 196.78     |   0.0 | 99.91
Neigh   | 0.03107    | 0.03107    | 0.03107    |   0.0 |  0.02
Comm    | 0.0074615  | 0.0074615  | 0.0074615  |   0.0 |  0.00
Output  | 7.1855e-05 | 7.1855e-05 | 7.1855e-05 |   0.0 |  0.00
Modify  | 0.1285     | 0.1285     | 0.1285     |   0.0 |  0.07
Other   |            | 0.01158    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            950 ave         950 max         950 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:         2182 ave        2182 max        2182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2182
Ave neighs/atom = 0.5455
Neighbor list builds = 23
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 = 313.232824291007, Press = 81.6684123714834
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 = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 57 57 57
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.415 | 4.415 | 4.415 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000   252.28623      252.28623      87.381646      87.381646      319.0191       319.0191       4389380.8      4389380.8      41.003277      41.003277    
      8000   250.67346      250.67346      87.128171      87.128171      316.38946      316.38946      5142460.8      5142460.8      36.840548      36.840548    
Loop time of 196.771 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.439 ns/day, 54.658 hours/ns, 5.082 timesteps/s, 20.328 katom-step/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 196.58     | 196.58     | 196.58     |   0.0 | 99.90
Neigh   | 0.033958   | 0.033958   | 0.033958   |   0.0 |  0.02
Comm    | 0.0093518  | 0.0093518  | 0.0093518  |   0.0 |  0.00
Output  | 7.0473e-05 | 7.0473e-05 | 7.0473e-05 |   0.0 |  0.00
Modify  | 0.13695    | 0.13695    | 0.13695    |   0.0 |  0.07
Other   |            | 0.01457    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            913 ave         913 max         913 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:         1834 ave        1834 max        1834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1834
Ave neighs/atom = 0.4585
Neighbor list builds = 25
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 = 313.210788084987, Press = 75.5818857584427
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 = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 60 60 60
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.553 | 4.553 | 4.553 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000   250.67346      250.67346      87.128171      87.128171      316.38946      316.38946      5142460.8      5142460.8      36.840548      36.840548    
      9000   249.88022      249.88022      86.467229      86.467229      316.13352      316.13352      6025787.1      6025787.1      28.160698      28.160698    
Loop time of 196.729 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.439 ns/day, 54.647 hours/ns, 5.083 timesteps/s, 20.333 katom-step/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 196.53     | 196.53     | 196.53     |   0.0 | 99.90
Neigh   | 0.034329   | 0.034329   | 0.034329   |   0.0 |  0.02
Comm    | 0.0090244  | 0.0090244  | 0.0090244  |   0.0 |  0.00
Output  | 6.9711e-05 | 6.9711e-05 | 6.9711e-05 |   0.0 |  0.00
Modify  | 0.13658    | 0.13658    | 0.13658    |   0.0 |  0.07
Other   |            | 0.01441    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            862 ave         862 max         862 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:         1608 ave        1608 max        1608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1608
Ave neighs/atom = 0.402
Neighbor list builds = 26
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 = 313.251886960342, Press = 70.3052102849656
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 = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 63 63 63
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.705 | 4.705 | 4.705 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000   249.88022      249.88022      86.467229      86.467229      316.13352      316.13352      6025787.1      6025787.1      28.160698      28.160698    
     10000   245.02672      245.02672      84.706481      84.706481      310.15037      310.15037      7034978.6      7034978.6      25.941077      25.941077    
Loop time of 196.708 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.439 ns/day, 54.641 hours/ns, 5.084 timesteps/s, 20.335 katom-step/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 196.51     | 196.51     | 196.51     |   0.0 | 99.90
Neigh   | 0.037939   | 0.037939   | 0.037939   |   0.0 |  0.02
Comm    | 0.0088525  | 0.0088525  | 0.0088525  |   0.0 |  0.00
Output  | 6.7557e-05 | 6.7557e-05 | 6.7557e-05 |   0.0 |  0.00
Modify  | 0.13643    | 0.13643    | 0.13643    |   0.0 |  0.07
Other   |            | 0.01445    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            790 ave         790 max         790 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:         1432 ave        1432 max        1432 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1432
Ave neighs/atom = 0.358
Neighbor list builds = 28
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 = 313.211584132494, Press = 65.5950943888022
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 = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 67 67 67
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.928 | 4.928 | 4.928 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000   245.02672      245.02672      84.706481      84.706481      310.15037      310.15037      7034978.6      7034978.6      25.941077      25.941077    
     11000   247.06878      247.06878      87.213064      87.213064      309.25171      309.25171      8202652.1      8202652.1      22.525868      22.525868    
Loop time of 196.637 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.439 ns/day, 54.621 hours/ns, 5.086 timesteps/s, 20.342 katom-step/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 196.44     | 196.44     | 196.44     |   0.0 | 99.90
Neigh   | 0.039543   | 0.039543   | 0.039543   |   0.0 |  0.02
Comm    | 0.0085829  | 0.0085829  | 0.0085829  |   0.0 |  0.00
Output  | 7.2576e-05 | 7.2576e-05 | 7.2576e-05 |   0.0 |  0.00
Modify  | 0.13658    | 0.13658    | 0.13658    |   0.0 |  0.07
Other   |            | 0.0145     |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            734 ave         734 max         734 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:         1234 ave        1234 max        1234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1234
Ave neighs/atom = 0.3085
Neighbor list builds = 29
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 = 313.20735792948, Press = 61.4095075974271
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 = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 70 70 70
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.113 | 5.113 | 5.113 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000   247.06878      247.06878      87.213064      87.213064      309.25171      309.25171      8202652.1      8202652.1      22.525868      22.525868    
     12000   247.53729      247.53729      87.214703      87.214703      310.15491      310.15491      9566238.8      9566238.8      18.755947      18.755947    
Loop time of 196.661 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.439 ns/day, 54.628 hours/ns, 5.085 timesteps/s, 20.340 katom-step/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 196.47     | 196.47     | 196.47     |   0.0 | 99.90
Neigh   | 0.042643   | 0.042643   | 0.042643   |   0.0 |  0.02
Comm    | 0.0072493  | 0.0072493  | 0.0072493  |   0.0 |  0.00
Output  | 5.6676e-05 | 5.6676e-05 | 5.6676e-05 |   0.0 |  0.00
Modify  | 0.13214    | 0.13214    | 0.13214    |   0.0 |  0.07
Other   |            | 0.01284    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            661 ave         661 max         661 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:         1020 ave        1020 max        1020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1020
Ave neighs/atom = 0.255
Neighbor list builds = 30
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 = 313.184627771634, Press = 57.681024757048
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 = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 74 74 74
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.384 | 5.384 | 5.384 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000   247.53729      247.53729      87.214703      87.214703      310.15491      310.15491      9566238.8      9566238.8      18.755947      18.755947    
     13000   244.64774      244.64774      86.10309       86.10309       306.71538      306.71538      11125581       11125581       15.664687      15.664687    
Loop time of 196.715 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.439 ns/day, 54.643 hours/ns, 5.083 timesteps/s, 20.334 katom-step/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 196.51     | 196.51     | 196.51     |   0.0 | 99.90
Neigh   | 0.044003   | 0.044003   | 0.044003   |   0.0 |  0.02
Comm    | 0.0075426  | 0.0075426  | 0.0075426  |   0.0 |  0.00
Output  | 5.4532e-05 | 5.4532e-05 | 5.4532e-05 |   0.0 |  0.00
Modify  | 0.13452    | 0.13452    | 0.13452    |   0.0 |  0.07
Other   |            | 0.01389    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            626 ave         626 max         626 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:          792 ave         792 max         792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 792
Ave neighs/atom = 0.198
Neighbor list builds = 28
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 = 313.107001627082, Press = 54.3093302190537
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 = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 77 77 77
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.607 | 5.607 | 5.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000   244.64774      244.64774      86.10309       86.10309       306.71538      306.71538      11125581       11125581       15.664687      15.664687    
     14000   252.46179      252.46179      85.352697      85.352697      323.28388      323.28388      12944001       12944001       13.52844       13.52844     
Loop time of 196.654 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.439 ns/day, 54.626 hours/ns, 5.085 timesteps/s, 20.340 katom-step/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 196.48     | 196.48     | 196.48     |   0.0 | 99.91
Neigh   | 0.042303   | 0.042303   | 0.042303   |   0.0 |  0.02
Comm    | 0.004405   | 0.004405   | 0.004405   |   0.0 |  0.00
Output  | 6.9099e-05 | 6.9099e-05 | 6.9099e-05 |   0.0 |  0.00
Modify  | 0.12177    | 0.12177    | 0.12177    |   0.0 |  0.06
Other   |            | 0.008902   |            |       |  0.00

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            610 ave         610 max         610 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:          734 ave         734 max         734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 734
Ave neighs/atom = 0.1835
Neighbor list builds = 28
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 = 313.065460270267, Press = 51.2744179073271
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 = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 81 81 81
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.93 | 5.93 | 5.93 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000   252.46179      252.46179      85.352697      85.352697      323.28388      323.28388      12944001       12944001       13.52844       13.52844     
     15000   247.22679      247.22679      82.769989      82.769989      318.15284      318.15284      15065644       15065644       11.310211      11.310211    
Loop time of 196.577 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.440 ns/day, 54.605 hours/ns, 5.087 timesteps/s, 20.348 katom-step/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 196.39     | 196.39     | 196.39     |   0.0 | 99.91
Neigh   | 0.04757    | 0.04757    | 0.04757    |   0.0 |  0.02
Comm    | 0.0043634  | 0.0043634  | 0.0043634  |   0.0 |  0.00
Output  | 4.9974e-05 | 4.9974e-05 | 4.9974e-05 |   0.0 |  0.00
Modify  | 0.12152    | 0.12152    | 0.12152    |   0.0 |  0.06
Other   |            | 0.00884    |            |       |  0.00

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            585 ave         585 max         585 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:          634 ave         634 max         634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 634
Ave neighs/atom = 0.1585
Neighbor list builds = 30
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 = 313.067243960386, Press = 48.5270723676373
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 = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 86 86 86
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.378 | 6.378 | 6.378 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000   247.22679      247.22679      82.769989      82.769989      318.15284      318.15284      15065644       15065644       11.310211      11.310211    
     16000   247.61669      247.61669      83.999359      83.999359      316.52881      316.52881      17517741       17517741       10.791285      10.791285    
Loop time of 196.544 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.440 ns/day, 54.596 hours/ns, 5.088 timesteps/s, 20.352 katom-step/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 196.36     | 196.36     | 196.36     |   0.0 | 99.91
Neigh   | 0.045898   | 0.045898   | 0.045898   |   0.0 |  0.02
Comm    | 0.0041413  | 0.0041413  | 0.0041413  |   0.0 |  0.00
Output  | 7.1344e-05 | 7.1344e-05 | 7.1344e-05 |   0.0 |  0.00
Modify  | 0.12158    | 0.12158    | 0.12158    |   0.0 |  0.06
Other   |            | 0.00881    |            |       |  0.00

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            553 ave         553 max         553 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:          530 ave         530 max         530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530
Ave neighs/atom = 0.1325
Neighbor list builds = 28
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
jump SELF unstable
print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation."
ERROR: System volume 17517740.8852891 A^3 has become larger than 17077482.2901977 A^3. Aborting calculation.
Total wall time: 0:52:34