# 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 4.044650763273239*${_u_distance}
variable latticeconst_converted equal 4.044650763273239*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.04465076327324
Lattice spacing in x,y,z = 4.0446508 4.0446508 4.0446508
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.446508 40.446508 40.446508)
  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 (40.446508 40.446508 40.446508)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

kim_interactions Al

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

kim interactions Al
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_JeongParkDo_2018_PdAl__MO_616482358807_002
pair_coeff * * Al
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 66167.2499448559    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66167.2499448559/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66167.2499448559/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66167.2499448559/(1*1*${_u_distance})
variable      V0_metal equal 66167.2499448559/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66167.2499448559*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66167.2499448559 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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_616482358807_002#item-citation

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

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -13298.806     -13298.806     -13440         -13440          273.15         273.15         66167.25       66167.25       2279.2647      2279.2647    
      1000  -13142.635     -13142.635     -13293.562     -13293.562      291.97878      291.97878      67223.957      67223.957      795.29344      795.29344    
Loop time of 56.153 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.539 ns/day, 15.598 hours/ns, 17.808 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    | 56.001     | 56.001     | 56.001     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022104   | 0.022104   | 0.022104   |   0.0 |  0.04
Output  | 0.00016115 | 0.00016115 | 0.00016115 |   0.0 |  0.00
Modify  | 0.11898    | 0.11898    | 0.11898    |   0.0 |  0.21
Other   |            | 0.01069    |            |       |  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:       312000 ave      312000 max      312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -13142.635     -13142.635     -13293.562     -13293.562      291.97878      291.97878      67223.957      67223.957      795.29344      795.29344    
      2000  -13158.022     -13158.022     -13294.667     -13294.667      264.34952      264.34952      67217.314      67217.314      548.24429      548.24429    
Loop time of 62.8689 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.374 ns/day, 17.464 hours/ns, 15.906 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.72      | 62.72      | 62.72      |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021743   | 0.021743   | 0.021743   |   0.0 |  0.03
Output  | 4.766e-05  | 4.766e-05  | 4.766e-05  |   0.0 |  0.00
Modify  | 0.11718    | 0.11718    | 0.11718    |   0.0 |  0.19
Other   |            | 0.01029    |            |       |  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:       284198 ave      284198 max      284198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284198
Ave neighs/atom = 71.0495
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -13158.022     -13158.022     -13294.667     -13294.667      264.34952      264.34952      67217.314      67217.314      548.24429      548.24429    
      3000  -13148.555     -13148.555     -13286.704     -13286.704      267.25761      267.25761      67264.926      67264.926      488.09477      488.09477    
Loop time of 62.9481 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.373 ns/day, 17.486 hours/ns, 15.886 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.799     | 62.799     | 62.799     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021665   | 0.021665   | 0.021665   |   0.0 |  0.03
Output  | 4.4163e-05 | 4.4163e-05 | 4.4163e-05 |   0.0 |  0.00
Modify  | 0.11714    | 0.11714    | 0.11714    |   0.0 |  0.19
Other   |            | 0.01026    |            |       |  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:       284358 ave      284358 max      284358 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284358
Ave neighs/atom = 71.0895
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -13148.555     -13148.555     -13286.704     -13286.704      267.25761      267.25761      67264.926      67264.926      488.09477      488.09477    
      4000  -13155.153     -13155.153     -13294.877     -13294.877      270.30611      270.30611      67251.439      67251.439      129.447        129.447      
Loop time of 62.6784 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.378 ns/day, 17.411 hours/ns, 15.954 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.529     | 62.529     | 62.529     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021657   | 0.021657   | 0.021657   |   0.0 |  0.03
Output  | 4.4042e-05 | 4.4042e-05 | 4.4042e-05 |   0.0 |  0.00
Modify  | 0.11707    | 0.11707    | 0.11707    |   0.0 |  0.19
Other   |            | 0.01028    |            |       |  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:       283000 ave      283000 max      283000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283000
Ave neighs/atom = 70.75
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -13155.153     -13155.153     -13294.877     -13294.877      270.30611      270.30611      67251.439      67251.439      129.447        129.447      
      5000  -13152.484     -13152.484     -13293.204     -13293.204      272.23304      272.23304      67249.092      67249.092      312.25738      312.25738    
Loop time of 62.9507 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.373 ns/day, 17.486 hours/ns, 15.885 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.801     | 62.801     | 62.801     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021649   | 0.021649   | 0.021649   |   0.0 |  0.03
Output  | 3.6799e-05 | 3.6799e-05 | 3.6799e-05 |   0.0 |  0.00
Modify  | 0.11746    | 0.11746    | 0.11746    |   0.0 |  0.19
Other   |            | 0.01026    |            |       |  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:       284036 ave      284036 max      284036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284036
Ave neighs/atom = 71.009
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 = 274.979038779646, Press = 251.214951899799
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -13152.484     -13152.484     -13293.204     -13293.204      272.23304      272.23304      67249.092      67249.092      312.25738      312.25738    
      6000  -13150.848     -13150.848     -13290.929     -13290.929      270.99692      270.99692      67244.098      67244.098      526.25978      526.25978    
Loop time of 62.8473 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.375 ns/day, 17.458 hours/ns, 15.912 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.694     | 62.694     | 62.694     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021841   | 0.021841   | 0.021841   |   0.0 |  0.03
Output  | 3.7431e-05 | 3.7431e-05 | 3.7431e-05 |   0.0 |  0.00
Modify  | 0.12102    | 0.12102    | 0.12102    |   0.0 |  0.19
Other   |            | 0.01025    |            |       |  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:       283864 ave      283864 max      283864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283864
Ave neighs/atom = 70.966
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 = 272.681771083182, Press = 41.1029841012713
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -13150.848     -13150.848     -13290.929     -13290.929      270.99692      270.99692      67244.098      67244.098      526.25978      526.25978    
      7000  -13154.266     -13154.266     -13293.225     -13293.225      268.82541      268.82541      67252.681      67252.681      169.47158      169.47158    
Loop time of 62.9472 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.373 ns/day, 17.485 hours/ns, 15.886 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.794     | 62.794     | 62.794     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021701   | 0.021701   | 0.021701   |   0.0 |  0.03
Output  | 3.6699e-05 | 3.6699e-05 | 3.6699e-05 |   0.0 |  0.00
Modify  | 0.12091    | 0.12091    | 0.12091    |   0.0 |  0.19
Other   |            | 0.01029    |            |       |  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:       283854 ave      283854 max      283854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283854
Ave neighs/atom = 70.9635
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 = 273.171027952276, Press = 28.7074533994817
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -13154.266     -13154.266     -13293.225     -13293.225      268.82541      268.82541      67252.681      67252.681      169.47158      169.47158    
      8000  -13151.419     -13151.419     -13294.205     -13294.205      276.22776      276.22776      67297.324      67297.324     -306.63889     -306.63889    
Loop time of 62.7132 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.378 ns/day, 17.420 hours/ns, 15.946 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.56      | 62.56      | 62.56      |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021918   | 0.021918   | 0.021918   |   0.0 |  0.03
Output  | 3.749e-05  | 3.749e-05  | 3.749e-05  |   0.0 |  0.00
Modify  | 0.12081    | 0.12081    | 0.12081    |   0.0 |  0.19
Other   |            | 0.01024    |            |       |  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:       283554 ave      283554 max      283554 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283554
Ave neighs/atom = 70.8885
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 = 272.959350266354, Press = 13.6467410827565
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -13151.419     -13151.419     -13294.205     -13294.205      276.22776      276.22776      67297.324      67297.324     -306.63889     -306.63889    
      9000  -13151.999     -13151.999     -13294.851     -13294.851      276.35699      276.35699      67292.031      67292.031     -260.28524     -260.28524    
Loop time of 62.8004 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.376 ns/day, 17.445 hours/ns, 15.923 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.648     | 62.648     | 62.648     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021677   | 0.021677   | 0.021677   |   0.0 |  0.03
Output  | 3.734e-05  | 3.734e-05  | 3.734e-05  |   0.0 |  0.00
Modify  | 0.12082    | 0.12082    | 0.12082    |   0.0 |  0.19
Other   |            | 0.01027    |            |       |  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:       283814 ave      283814 max      283814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283814
Ave neighs/atom = 70.9535
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 = 272.857124530218, Press = 7.58949311491443
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -13151.999     -13151.999     -13294.851     -13294.851      276.35699      276.35699      67292.031      67292.031     -260.28524     -260.28524    
     10000  -13156.958     -13156.958     -13295.09      -13295.09       267.22642      267.22642      67262.269      67262.269     -21.688774     -21.688774    
Loop time of 62.8479 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.375 ns/day, 17.458 hours/ns, 15.911 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.695     | 62.695     | 62.695     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021694   | 0.021694   | 0.021694   |   0.0 |  0.03
Output  | 3.6529e-05 | 3.6529e-05 | 3.6529e-05 |   0.0 |  0.00
Modify  | 0.12083    | 0.12083    | 0.12083    |   0.0 |  0.19
Other   |            | 0.01025    |            |       |  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:       283788 ave      283788 max      283788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283788
Ave neighs/atom = 70.947
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 = 272.87400801204, Press = 2.23794362864934
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -13156.958     -13156.958     -13295.09      -13295.09       267.22642      267.22642      67262.269      67262.269     -21.688774     -21.688774    
     11000  -13156.054     -13156.054     -13296.002     -13296.002      270.73878      270.73878      67271.299      67271.299     -219.3457      -219.3457     
Loop time of 62.9059 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.373 ns/day, 17.474 hours/ns, 15.897 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.753     | 62.753     | 62.753     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021846   | 0.021846   | 0.021846   |   0.0 |  0.03
Output  | 3.8071e-05 | 3.8071e-05 | 3.8071e-05 |   0.0 |  0.00
Modify  | 0.12085    | 0.12085    | 0.12085    |   0.0 |  0.19
Other   |            | 0.01027    |            |       |  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:       283888 ave      283888 max      283888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283888
Ave neighs/atom = 70.972
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 = 272.77650630362, Press = 1.452119850645
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -13156.054     -13156.054     -13296.002     -13296.002      270.73878      270.73878      67271.299      67271.299     -219.3457      -219.3457     
     12000  -13151.115     -13151.115     -13292.619     -13292.619      273.74832      273.74832      67323.27       67323.27      -463.58456     -463.58456    
Loop time of 63.0591 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.370 ns/day, 17.516 hours/ns, 15.858 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.905     | 62.905     | 62.905     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021993   | 0.021993   | 0.021993   |   0.0 |  0.03
Output  | 4.3372e-05 | 4.3372e-05 | 4.3372e-05 |   0.0 |  0.00
Modify  | 0.12157    | 0.12157    | 0.12157    |   0.0 |  0.19
Other   |            | 0.01036    |            |       |  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:       283870 ave      283870 max      283870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283870
Ave neighs/atom = 70.9675
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 = 272.814167231168, Press = -0.135256724292552
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -13151.115     -13151.115     -13292.619     -13292.619      273.74832      273.74832      67323.27       67323.27      -463.58456     -463.58456    
     13000  -13157.643     -13157.643     -13296.981     -13296.981      269.55952      269.55952      67295.839      67295.839     -540.48956     -540.48956    
Loop time of 62.7001 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.378 ns/day, 17.417 hours/ns, 15.949 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.547     | 62.547     | 62.547     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021762   | 0.021762   | 0.021762   |   0.0 |  0.03
Output  | 3.5807e-05 | 3.5807e-05 | 3.5807e-05 |   0.0 |  0.00
Modify  | 0.12088    | 0.12088    | 0.12088    |   0.0 |  0.19
Other   |            | 0.01033    |            |       |  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:       283396 ave      283396 max      283396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283396
Ave neighs/atom = 70.849
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 = 272.669960445247, Press = -1.06492466446346
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -13157.643     -13157.643     -13296.981     -13296.981      269.55952      269.55952      67295.839      67295.839     -540.48956     -540.48956    
     14000  -13152.642     -13152.642     -13293.236     -13293.236      271.98725      271.98725      67301.09       67301.09      -340.1483      -340.1483     
Loop time of 63.1023 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.369 ns/day, 17.528 hours/ns, 15.847 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.948     | 62.948     | 62.948     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022013   | 0.022013   | 0.022013   |   0.0 |  0.03
Output  | 3.9805e-05 | 3.9805e-05 | 3.9805e-05 |   0.0 |  0.00
Modify  | 0.12169    | 0.12169    | 0.12169    |   0.0 |  0.19
Other   |            | 0.01034    |            |       |  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:       283862 ave      283862 max      283862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283862
Ave neighs/atom = 70.9655
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 = 272.658763728591, Press = -2.57367516216735
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -13152.642     -13152.642     -13293.236     -13293.236      271.98725      271.98725      67301.09       67301.09      -340.1483      -340.1483     
     15000  -13150.899     -13150.899     -13291.648     -13291.648      272.28857      272.28857      67277.297      67277.297      43.079791      43.079791    
Loop time of 62.7417 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.377 ns/day, 17.428 hours/ns, 15.938 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.589     | 62.589     | 62.589     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021641   | 0.021641   | 0.021641   |   0.0 |  0.03
Output  | 3.6659e-05 | 3.6659e-05 | 3.6659e-05 |   0.0 |  0.00
Modify  | 0.12081    | 0.12081    | 0.12081    |   0.0 |  0.19
Other   |            | 0.01029    |            |       |  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:       283426 ave      283426 max      283426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283426
Ave neighs/atom = 70.8565
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 = 272.70022350316, Press = -1.71210619365954
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -13150.899     -13150.899     -13291.648     -13291.648      272.28857      272.28857      67277.297      67277.297      43.079791      43.079791    
     16000  -13151.606     -13151.606     -13292.081     -13292.081      271.75702      271.75702      67267.729      67267.729      135.95951      135.95951    
Loop time of 62.8186 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.375 ns/day, 17.450 hours/ns, 15.919 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.666     | 62.666     | 62.666     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021695   | 0.021695   | 0.021695   |   0.0 |  0.03
Output  | 3.7551e-05 | 3.7551e-05 | 3.7551e-05 |   0.0 |  0.00
Modify  | 0.12077    | 0.12077    | 0.12077    |   0.0 |  0.19
Other   |            | 0.01026    |            |       |  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:       283494 ave      283494 max      283494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283494
Ave neighs/atom = 70.8735
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 = 272.856023403391, Press = -0.315175884059284
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -13151.606     -13151.606     -13292.081     -13292.081      271.75702      271.75702      67267.729      67267.729      135.95951      135.95951    
     17000  -13158.949     -13158.949     -13297.395     -13297.395      267.83375      267.83375      67225.447      67225.447      243.59022      243.59022    
Loop time of 62.8065 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.376 ns/day, 17.446 hours/ns, 15.922 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.654     | 62.654     | 62.654     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021653   | 0.021653   | 0.021653   |   0.0 |  0.03
Output  | 3.6779e-05 | 3.6779e-05 | 3.6779e-05 |   0.0 |  0.00
Modify  | 0.12067    | 0.12067    | 0.12067    |   0.0 |  0.19
Other   |            | 0.01025    |            |       |  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:       283552 ave      283552 max      283552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283552
Ave neighs/atom = 70.888
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 = 272.748571660341, Press = 0.181167692113959
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -13158.949     -13158.949     -13297.395     -13297.395      267.83375      267.83375      67225.447      67225.447      243.59022      243.59022    
     18000  -13150.337     -13150.337     -13292.986     -13292.986      275.96378      275.96378      67241.615      67241.615      465.81168      465.81168    
Loop time of 62.8995 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.374 ns/day, 17.472 hours/ns, 15.898 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.747     | 62.747     | 62.747     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021643   | 0.021643   | 0.021643   |   0.0 |  0.03
Output  | 3.6869e-05 | 3.6869e-05 | 3.6869e-05 |   0.0 |  0.00
Modify  | 0.12069    | 0.12069    | 0.12069    |   0.0 |  0.19
Other   |            | 0.01028    |            |       |  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:       284434 ave      284434 max      284434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284434
Ave neighs/atom = 71.1085
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 = 272.754763510932, Press = -0.0318421191780345
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -13150.337     -13150.337     -13292.986     -13292.986      275.96378      275.96378      67241.615      67241.615      465.81168      465.81168    
     19000  -13155.078     -13155.078     -13293.848     -13293.848      268.45933      268.45933      67185.729      67185.729      1006.6583      1006.6583    
Loop time of 62.933 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.373 ns/day, 17.481 hours/ns, 15.890 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.78      | 62.78      | 62.78      |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021685   | 0.021685   | 0.021685   |   0.0 |  0.03
Output  | 3.6849e-05 | 3.6849e-05 | 3.6849e-05 |   0.0 |  0.00
Modify  | 0.12075    | 0.12075    | 0.12075    |   0.0 |  0.19
Other   |            | 0.01025    |            |       |  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:       284084 ave      284084 max      284084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284084
Ave neighs/atom = 71.021
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 = 272.845029032691, Press = 0.261323424297378
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -13155.078     -13155.078     -13293.848     -13293.848      268.45933      268.45933      67185.729      67185.729      1006.6583      1006.6583    
     20000  -13150.202     -13150.202     -13289.515     -13289.515      269.51104      269.51104      67128.286      67128.286      1937.8476      1937.8476    
Loop time of 62.7958 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.376 ns/day, 17.443 hours/ns, 15.925 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.643     | 62.643     | 62.643     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021689   | 0.021689   | 0.021689   |   0.0 |  0.03
Output  | 3.6669e-05 | 3.6669e-05 | 3.6669e-05 |   0.0 |  0.00
Modify  | 0.12069    | 0.12069    | 0.12069    |   0.0 |  0.19
Other   |            | 0.01026    |            |       |  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:       284450 ave      284450 max      284450 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284450
Ave neighs/atom = 71.1125
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 = 272.820689370645, Press = 1.6215935403337
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -13150.202     -13150.202     -13289.515     -13289.515      269.51104      269.51104      67128.286      67128.286      1937.8476      1937.8476    
     21000  -13154.876     -13154.876     -13295.285     -13295.285      271.63065      271.63065      67104.535      67104.535      1795.3082      1795.3082    
Loop time of 62.8678 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.374 ns/day, 17.463 hours/ns, 15.906 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.714     | 62.714     | 62.714     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022025   | 0.022025   | 0.022025   |   0.0 |  0.04
Output  | 4.208e-05  | 4.208e-05  | 4.208e-05  |   0.0 |  0.00
Modify  | 0.12142    | 0.12142    | 0.12142    |   0.0 |  0.19
Other   |            | 0.01035    |            |       |  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:       284716 ave      284716 max      284716 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284716
Ave neighs/atom = 71.179
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 = 272.73764760939, Press = 2.32480280190361
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -13154.876     -13154.876     -13295.285     -13295.285      271.63065      271.63065      67104.535      67104.535      1795.3082      1795.3082    
     22000  -13150.911     -13150.911     -13292.479     -13292.479      273.87187      273.87187      67225.347      67225.347      644.20614      644.20614    
Loop time of 62.8654 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.374 ns/day, 17.463 hours/ns, 15.907 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.712     | 62.712     | 62.712     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021725   | 0.021725   | 0.021725   |   0.0 |  0.03
Output  | 3.8222e-05 | 3.8222e-05 | 3.8222e-05 |   0.0 |  0.00
Modify  | 0.12097    | 0.12097    | 0.12097    |   0.0 |  0.19
Other   |            | 0.01026    |            |       |  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:       285172 ave      285172 max      285172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 285172
Ave neighs/atom = 71.293
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 = 272.713233210592, Press = 1.70355810937986
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -13150.911     -13150.911     -13292.479     -13292.479      273.87187      273.87187      67225.347      67225.347      644.20614      644.20614    
     23000  -13151.989     -13151.989     -13293.004     -13293.004      272.80272      272.80272      67247.277      67247.277      325.13075      325.13075    
Loop time of 62.7905 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.376 ns/day, 17.442 hours/ns, 15.926 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.638     | 62.638     | 62.638     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021666   | 0.021666   | 0.021666   |   0.0 |  0.03
Output  | 3.6959e-05 | 3.6959e-05 | 3.6959e-05 |   0.0 |  0.00
Modify  | 0.12082    | 0.12082    | 0.12082    |   0.0 |  0.19
Other   |            | 0.01027    |            |       |  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:       284108 ave      284108 max      284108 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284108
Ave neighs/atom = 71.027
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 = 272.643806549587, Press = 2.25268983457462
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -13151.989     -13151.989     -13293.004     -13293.004      272.80272      272.80272      67247.277      67247.277      325.13075      325.13075    
     24000  -13153.507     -13153.507     -13294.609     -13294.609      272.97151      272.97151      67265.626      67265.626      5.6626683      5.6626683    
Loop time of 62.7195 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.378 ns/day, 17.422 hours/ns, 15.944 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.567     | 62.567     | 62.567     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021773   | 0.021773   | 0.021773   |   0.0 |  0.03
Output  | 3.7019e-05 | 3.7019e-05 | 3.7019e-05 |   0.0 |  0.00
Modify  | 0.12083    | 0.12083    | 0.12083    |   0.0 |  0.19
Other   |            | 0.01026    |            |       |  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:       283872 ave      283872 max      283872 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283872
Ave neighs/atom = 70.968
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 = 272.718188015481, Press = 2.02003933523073
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -13153.507     -13153.507     -13294.609     -13294.609      272.97151      272.97151      67265.626      67265.626      5.6626683      5.6626683    
     25000  -13147.666     -13147.666     -13290.853     -13290.853      277.00636      277.00636      67311.458      67311.458     -276.15402     -276.15402    
Loop time of 62.7869 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.376 ns/day, 17.441 hours/ns, 15.927 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.634     | 62.634     | 62.634     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021708   | 0.021708   | 0.021708   |   0.0 |  0.03
Output  | 3.8602e-05 | 3.8602e-05 | 3.8602e-05 |   0.0 |  0.00
Modify  | 0.12083    | 0.12083    | 0.12083    |   0.0 |  0.19
Other   |            | 0.01027    |            |       |  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:       283776 ave      283776 max      283776 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283776
Ave neighs/atom = 70.944
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 = 272.803350434972, Press = 1.34648382333003
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -13147.666     -13147.666     -13290.853     -13290.853      277.00636      277.00636      67311.458      67311.458     -276.15402     -276.15402    
     26000  -13153.23      -13153.23      -13293.592     -13293.592      271.54045      271.54045      67278.883      67278.883     -108.54407     -108.54407    
Loop time of 62.7579 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.377 ns/day, 17.433 hours/ns, 15.934 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.605     | 62.605     | 62.605     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021652   | 0.021652   | 0.021652   |   0.0 |  0.03
Output  | 3.7861e-05 | 3.7861e-05 | 3.7861e-05 |   0.0 |  0.00
Modify  | 0.1209     | 0.1209     | 0.1209     |   0.0 |  0.19
Other   |            | 0.0103     |            |       |  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:       283164 ave      283164 max      283164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283164
Ave neighs/atom = 70.791
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 = 272.83497950217, Press = 1.12946625596708
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -13153.23      -13153.23      -13293.592     -13293.592      271.54045      271.54045      67278.883      67278.883     -108.54407     -108.54407    
     27000  -13148.955     -13148.955     -13292.094     -13292.094      276.91083      276.91083      67333.58       67333.58      -545.66009     -545.66009    
Loop time of 62.963 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.372 ns/day, 17.490 hours/ns, 15.882 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.81      | 62.81      | 62.81      |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021882   | 0.021882   | 0.021882   |   0.0 |  0.03
Output  | 3.7731e-05 | 3.7731e-05 | 3.7731e-05 |   0.0 |  0.00
Modify  | 0.12085    | 0.12085    | 0.12085    |   0.0 |  0.19
Other   |            | 0.01027    |            |       |  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:       283944 ave      283944 max      283944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283944
Ave neighs/atom = 70.986
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 = 272.908241405715, Press = 0.43623976541739
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -13148.955     -13148.955     -13292.094     -13292.094      276.91083      276.91083      67333.58       67333.58      -545.66009     -545.66009    
     28000  -13152.308     -13152.308     -13292.428     -13292.428      271.073        271.073        67305.793      67305.793     -363.12552     -363.12552    
Loop time of 62.7359 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.377 ns/day, 17.427 hours/ns, 15.940 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.583     | 62.583     | 62.583     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021657   | 0.021657   | 0.021657   |   0.0 |  0.03
Output  | 3.7871e-05 | 3.7871e-05 | 3.7871e-05 |   0.0 |  0.00
Modify  | 0.12079    | 0.12079    | 0.12079    |   0.0 |  0.19
Other   |            | 0.01025    |            |       |  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:       283084 ave      283084 max      283084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283084
Ave neighs/atom = 70.771
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 = 272.903931204888, Press = -0.102036779139483
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     28000  -13152.308     -13152.308     -13292.428     -13292.428      271.073        271.073        67305.793      67305.793     -363.12552     -363.12552    
     29000  -13150.434     -13150.434     -13292.108     -13292.108      274.07795      274.07795      67311.328      67311.328     -379.04997     -379.04997    
Loop time of 63.055 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.370 ns/day, 17.515 hours/ns, 15.859 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.901     | 62.901     | 62.901     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021985   | 0.021985   | 0.021985   |   0.0 |  0.03
Output  | 0.0001106  | 0.0001106  | 0.0001106  |   0.0 |  0.00
Modify  | 0.12136    | 0.12136    | 0.12136    |   0.0 |  0.19
Other   |            | 0.01035    |            |       |  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:       283270 ave      283270 max      283270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283270
Ave neighs/atom = 70.8175
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 = 272.919097274519, Press = -0.529420526235654
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     29000  -13150.434     -13150.434     -13292.108     -13292.108      274.07795      274.07795      67311.328      67311.328     -379.04997     -379.04997    
     30000  -13154.982     -13154.982     -13297         -13297          274.7449       274.7449       67275.967      67275.967     -262.64909     -262.64909    
Loop time of 62.7701 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.376 ns/day, 17.436 hours/ns, 15.931 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.617     | 62.617     | 62.617     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021732   | 0.021732   | 0.021732   |   0.0 |  0.03
Output  | 3.8192e-05 | 3.8192e-05 | 3.8192e-05 |   0.0 |  0.00
Modify  | 0.12087    | 0.12087    | 0.12087    |   0.0 |  0.19
Other   |            | 0.01035    |            |       |  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:       283202 ave      283202 max      283202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283202
Ave neighs/atom = 70.8005
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 = 272.937146006128, Press = -0.640218469494484
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     30000  -13154.982     -13154.982     -13297         -13297          274.7449       274.7449       67275.967      67275.967     -262.64909     -262.64909    
     31000  -13149.668     -13149.668     -13291.075     -13291.075      273.56128      273.56128      67262.344      67262.344      234.13941      234.13941    
Loop time of 63.0531 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.370 ns/day, 17.515 hours/ns, 15.860 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.9       | 62.9       | 62.9       |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02186    | 0.02186    | 0.02186    |   0.0 |  0.03
Output  | 0.00011169 | 0.00011169 | 0.00011169 |   0.0 |  0.00
Modify  | 0.12121    | 0.12121    | 0.12121    |   0.0 |  0.19
Other   |            | 0.01028    |            |       |  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:       283986 ave      283986 max      283986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283986
Ave neighs/atom = 70.9965
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 = 272.957663695669, Press = -0.785996110435865
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     31000  -13149.668     -13149.668     -13291.075     -13291.075      273.56128      273.56128      67262.344      67262.344      234.13941      234.13941    
     32000  -13153.203     -13153.203     -13293.993     -13293.993      272.36811      272.36811      67168.002      67168.002      1114.7552      1114.7552    
Loop time of 62.7939 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.376 ns/day, 17.443 hours/ns, 15.925 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.641     | 62.641     | 62.641     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021853   | 0.021853   | 0.021853   |   0.0 |  0.03
Output  | 4.1328e-05 | 4.1328e-05 | 4.1328e-05 |   0.0 |  0.00
Modify  | 0.12113    | 0.12113    | 0.12113    |   0.0 |  0.19
Other   |            | 0.01035    |            |       |  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:       283488 ave      283488 max      283488 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283488
Ave neighs/atom = 70.872
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 = 273.028228719288, Press = -1.32240292241292
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     32000  -13153.203     -13153.203     -13293.993     -13293.993      272.36811      272.36811      67168.002      67168.002      1114.7552      1114.7552    
     33000  -13147.678     -13147.678     -13291.923     -13291.923      279.05102      279.05102      67222.585      67222.585      750.6711       750.6711     
Loop time of 62.8798 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.374 ns/day, 17.467 hours/ns, 15.903 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.727     | 62.727     | 62.727     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021621   | 0.021621   | 0.021621   |   0.0 |  0.03
Output  | 3.7861e-05 | 3.7861e-05 | 3.7861e-05 |   0.0 |  0.00
Modify  | 0.12088    | 0.12088    | 0.12088    |   0.0 |  0.19
Other   |            | 0.01028    |            |       |  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:       284634 ave      284634 max      284634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284634
Ave neighs/atom = 71.1585
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
67274.3572848455

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0