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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.613315671682358*${_u_distance}
variable latticeconst_converted equal 3.613315671682358*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61331567168236
Lattice spacing in x,y,z = 3.6133157 3.6133157 3.6133157
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.133157 36.133157 36.133157)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0 0 0) to (36.133157 36.133157 36.133157)
  create_atoms CPU = 0.001 seconds

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

kim_interactions Cu

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

kim interactions Cu
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_WangOhLee_2020_CuMo__MO_380272712420_002
pair_coeff * * Cu
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47175.6305927869    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6305927869/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6305927869/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6305927869/(1*1*${_u_distance})
variable      V0_metal equal 47175.6305927869/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47175.6305927869*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47175.6305927869 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*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 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 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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_380272712420_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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -13998.129     -13998.129     -14160         -14160          313.15         313.15         47175.631      47175.631      3664.9796      3664.9796    
      1000  -13827.921     -13827.921     -13993.569     -13993.569      320.45756      320.45756      48028.204      48028.204     -1241.1994     -1241.1994    
Loop time of 101.351 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.852 ns/day, 28.153 hours/ns, 9.867 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    | 101.18     | 101.18     | 101.18     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032354   | 0.032354   | 0.032354   |   0.0 |  0.03
Output  | 0.00017069 | 0.00017069 | 0.00017069 |   0.0 |  0.00
Modify  | 0.12812    | 0.12812    | 0.12812    |   0.0 |  0.13
Other   |            | 0.01506    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 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:       704000 ave      704000 max      704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -13827.921     -13827.921     -13993.569     -13993.569      320.45756      320.45756      48028.204      48028.204     -1241.1994     -1241.1994    
      2000  -13839.016     -13839.016     -14001.672     -14001.672      314.66873      314.66873      47992.242      47992.242     -1071.7602     -1071.7602    
Loop time of 106.238 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.813 ns/day, 29.510 hours/ns, 9.413 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    | 106.06     | 106.06     | 106.06     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03243    | 0.03243    | 0.03243    |   0.0 |  0.03
Output  | 0.00013814 | 0.00013814 | 0.00013814 |   0.0 |  0.00
Modify  | 0.12755    | 0.12755    | 0.12755    |   0.0 |  0.12
Other   |            | 0.01573    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 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:       715666 ave      715666 max      715666 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715666
Ave neighs/atom = 178.9165
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -13839.016     -13839.016     -14001.672     -14001.672      314.66873      314.66873      47992.242      47992.242     -1071.7602     -1071.7602    
      3000  -13835.771     -13835.771     -14001.546     -14001.546      320.70365      320.70365      47954.874      47954.874      240.85476      240.85476    
Loop time of 106.428 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.812 ns/day, 29.563 hours/ns, 9.396 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    | 106.25     | 106.25     | 106.25     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032006   | 0.032006   | 0.032006   |   0.0 |  0.03
Output  | 9.7593e-05 | 9.7593e-05 | 9.7593e-05 |   0.0 |  0.00
Modify  | 0.12814    | 0.12814    | 0.12814    |   0.0 |  0.12
Other   |            | 0.01628    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 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:       716026 ave      716026 max      716026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 716026
Ave neighs/atom = 179.0065
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -13835.771     -13835.771     -14001.546     -14001.546      320.70365      320.70365      47954.874      47954.874      240.85476      240.85476    
      4000  -13835.538     -13835.538     -13997.886     -13997.886      314.07445      314.07445      47999.191      47999.191     -776.20458     -776.20458    
Loop time of 106.567 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.811 ns/day, 29.602 hours/ns, 9.384 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    | 106.38     | 106.38     | 106.38     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034229   | 0.034229   | 0.034229   |   0.0 |  0.03
Output  | 0.0001778  | 0.0001778  | 0.0001778  |   0.0 |  0.00
Modify  | 0.1317     | 0.1317     | 0.1317     |   0.0 |  0.12
Other   |            | 0.01731    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 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:       715638 ave      715638 max      715638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715638
Ave neighs/atom = 178.9095
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -13835.538     -13835.538     -13997.886     -13997.886      314.07445      314.07445      47999.191      47999.191     -776.20458     -776.20458    
      5000  -13839.845     -13839.845     -13996.818     -13996.818      303.67417      303.67417      47969.938      47969.938      163.71476      163.71476    
Loop time of 106.447 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.812 ns/day, 29.568 hours/ns, 9.394 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    | 106.27     | 106.27     | 106.27     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032801   | 0.032801   | 0.032801   |   0.0 |  0.03
Output  | 6.5353e-05 | 6.5353e-05 | 6.5353e-05 |   0.0 |  0.00
Modify  | 0.12959    | 0.12959    | 0.12959    |   0.0 |  0.12
Other   |            | 0.0164     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 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:       715862 ave      715862 max      715862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715862
Ave neighs/atom = 178.9655
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 = 312.886412272086, Press = -328.473894624323
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -13839.845     -13839.845     -13996.818     -13996.818      303.67417      303.67417      47969.938      47969.938      163.71476      163.71476    
      6000  -13832.257     -13832.257     -13998.425     -13998.425      321.46281      321.46281      47949.822      47949.822      792.22474      792.22474    
Loop time of 106.512 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.811 ns/day, 29.587 hours/ns, 9.389 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    | 106.33     | 106.33     | 106.33     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033159   | 0.033159   | 0.033159   |   0.0 |  0.03
Output  | 0.00011525 | 0.00011525 | 0.00011525 |   0.0 |  0.00
Modify  | 0.13454    | 0.13454    | 0.13454    |   0.0 |  0.13
Other   |            | 0.01657    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 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:       715994 ave      715994 max      715994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715994
Ave neighs/atom = 178.9985
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 = 312.488081468477, Press = -5.77666700677323
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -13832.257     -13832.257     -13998.425     -13998.425      321.46281      321.46281      47949.822      47949.822      792.22474      792.22474    
      7000  -13839.916     -13839.916     -13998.644     -13998.644      307.07113      307.07113      47990.871      47990.871     -555.10174     -555.10174    
Loop time of 106.37 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.812 ns/day, 29.547 hours/ns, 9.401 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    | 106.19     | 106.19     | 106.19     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031608   | 0.031608   | 0.031608   |   0.0 |  0.03
Output  | 0.00016374 | 0.00016374 | 0.00016374 |   0.0 |  0.00
Modify  | 0.13371    | 0.13371    | 0.13371    |   0.0 |  0.13
Other   |            | 0.01616    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 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:       715952 ave      715952 max      715952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715952
Ave neighs/atom = 178.988
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 = 312.919461653481, Press = 6.33446761991801
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -13839.916     -13839.916     -13998.644     -13998.644      307.07113      307.07113      47990.871      47990.871     -555.10174     -555.10174    
      8000  -13838.151     -13838.151     -13998.326     -13998.326      309.87026      309.87026      48025.588      48025.588     -1624.4299     -1624.4299    
Loop time of 106.295 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.813 ns/day, 29.526 hours/ns, 9.408 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    | 106.11     | 106.11     | 106.11     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032678   | 0.032678   | 0.032678   |   0.0 |  0.03
Output  | 6.2948e-05 | 6.2948e-05 | 6.2948e-05 |   0.0 |  0.00
Modify  | 0.13293    | 0.13293    | 0.13293    |   0.0 |  0.13
Other   |            | 0.01605    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 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:       715728 ave      715728 max      715728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715728
Ave neighs/atom = 178.932
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 = 313.081594695617, Press = -29.1113827720178
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -13838.151     -13838.151     -13998.326     -13998.326      309.87026      309.87026      48025.588      48025.588     -1624.4299     -1624.4299    
      9000  -13831.937     -13831.937     -13994.099     -13994.099      313.71148      313.71148      47901.848      47901.848      2548.8759      2548.8759    
Loop time of 106.086 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.814 ns/day, 29.468 hours/ns, 9.426 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    | 105.9      | 105.9      | 105.9      |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031875   | 0.031875   | 0.031875   |   0.0 |  0.03
Output  | 9.571e-05  | 9.571e-05  | 9.571e-05  |   0.0 |  0.00
Modify  | 0.13413    | 0.13413    | 0.13413    |   0.0 |  0.13
Other   |            | 0.01686    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 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:       715422 ave      715422 max      715422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715422
Ave neighs/atom = 178.8555
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 = 313.44585591192, Press = -2.21844975252642
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -13831.937     -13831.937     -13994.099     -13994.099      313.71148      313.71148      47901.848      47901.848      2548.8759      2548.8759    
     10000  -13838.576     -13838.576     -13999.095     -13999.095      310.5342       310.5342       47969.812      47969.812     -35.984457     -35.984457    
Loop time of 106.573 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.811 ns/day, 29.604 hours/ns, 9.383 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    | 106.39     | 106.39     | 106.39     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033544   | 0.033544   | 0.033544   |   0.0 |  0.03
Output  | 0.00012642 | 0.00012642 | 0.00012642 |   0.0 |  0.00
Modify  | 0.13691    | 0.13691    | 0.13691    |   0.0 |  0.13
Other   |            | 0.0176     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 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:       716980 ave      716980 max      716980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 716980
Ave neighs/atom = 179.245
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 = 313.656549210413, Press = 1.43522142319394
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -13838.576     -13838.576     -13999.095     -13999.095      310.5342       310.5342       47969.812      47969.812     -35.984457     -35.984457    
     11000  -13834.684     -13834.684     -13995.175     -13995.175      310.48058      310.48058      48005.272      48005.272     -661.7657      -661.7657     
Loop time of 106.487 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.811 ns/day, 29.580 hours/ns, 9.391 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    | 106.3      | 106.3      | 106.3      |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032311   | 0.032311   | 0.032311   |   0.0 |  0.03
Output  | 6.8388e-05 | 6.8388e-05 | 6.8388e-05 |   0.0 |  0.00
Modify  | 0.13515    | 0.13515    | 0.13515    |   0.0 |  0.13
Other   |            | 0.01696    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 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:       715938 ave      715938 max      715938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715938
Ave neighs/atom = 178.9845
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 = 313.70344208232, Press = -4.67231635082809
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -13834.684     -13834.684     -13995.175     -13995.175      310.48058      310.48058      48005.272      48005.272     -661.7657      -661.7657     
     12000  -13835.898     -13835.898     -13996.993     -13996.993      311.64953      311.64953      47956.327      47956.327      523.61304      523.61304    
Loop time of 106.273 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.813 ns/day, 29.520 hours/ns, 9.410 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    | 106.09     | 106.09     | 106.09     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032412   | 0.032412   | 0.032412   |   0.0 |  0.03
Output  | 0.00016346 | 0.00016346 | 0.00016346 |   0.0 |  0.00
Modify  | 0.13577    | 0.13577    | 0.13577    |   0.0 |  0.13
Other   |            | 0.01723    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 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:       715596 ave      715596 max      715596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715596
Ave neighs/atom = 178.899
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 = 313.382358848736, Press = -4.99503237851476
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -13835.898     -13835.898     -13996.993     -13996.993      311.64953      311.64953      47956.327      47956.327      523.61304      523.61304    
     13000  -13837.713     -13837.713     -13999.178     -13999.178      312.36417      312.36417      47966.915      47966.915      36.670801      36.670801    
Loop time of 106.691 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.810 ns/day, 29.636 hours/ns, 9.373 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    | 106.5      | 106.5      | 106.5      |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032848   | 0.032848   | 0.032848   |   0.0 |  0.03
Output  | 0.00016567 | 0.00016567 | 0.00016567 |   0.0 |  0.00
Modify  | 0.13607    | 0.13607    | 0.13607    |   0.0 |  0.13
Other   |            | 0.01726    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 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:       715980 ave      715980 max      715980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715980
Ave neighs/atom = 178.995
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 = 313.374981188686, Press = 1.04195321795384
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -13837.713     -13837.713     -13999.178     -13999.178      312.36417      312.36417      47966.915      47966.915      36.670801      36.670801    
     14000  -13835.422     -13835.422     -13995.426     -13995.426      309.53944      309.53944      48021.131      48021.131     -1004.8427     -1004.8427    
Loop time of 106.459 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.812 ns/day, 29.572 hours/ns, 9.393 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    | 106.28     | 106.28     | 106.28     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031235   | 0.031235   | 0.031235   |   0.0 |  0.03
Output  | 0.00014937 | 0.00014937 | 0.00014937 |   0.0 |  0.00
Modify  | 0.13297    | 0.13297    | 0.13297    |   0.0 |  0.12
Other   |            | 0.01661    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 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:       715880 ave      715880 max      715880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715880
Ave neighs/atom = 178.97
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.497481694117, Press = -4.32987067586336
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -13835.422     -13835.422     -13995.426     -13995.426      309.53944      309.53944      48021.131      48021.131     -1004.8427     -1004.8427    
     15000  -13836.236     -13836.236     -13995.492     -13995.492      308.09177      308.09177      47916.176      47916.176      1984.5326      1984.5326    
Loop time of 106.397 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.812 ns/day, 29.555 hours/ns, 9.399 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    | 106.21     | 106.21     | 106.21     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032573   | 0.032573   | 0.032573   |   0.0 |  0.03
Output  | 6.946e-05  | 6.946e-05  | 6.946e-05  |   0.0 |  0.00
Modify  | 0.13696    | 0.13696    | 0.13696    |   0.0 |  0.13
Other   |            | 0.01782    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 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:       715398 ave      715398 max      715398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715398
Ave neighs/atom = 178.8495
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 = 313.682122546775, Press = -5.76867137005784
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -13836.236     -13836.236     -13995.492     -13995.492      308.09177      308.09177      47916.176      47916.176      1984.5326      1984.5326    
     16000  -13833.736     -13833.736     -13996.121     -13996.121      314.14525      314.14525      47969.75       47969.75       435.22248      435.22248    
Loop time of 106.54 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.811 ns/day, 29.594 hours/ns, 9.386 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    | 106.35     | 106.35     | 106.35     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032951   | 0.032951   | 0.032951   |   0.0 |  0.03
Output  | 0.00020934 | 0.00020934 | 0.00020934 |   0.0 |  0.00
Modify  | 0.13544    | 0.13544    | 0.13544    |   0.0 |  0.13
Other   |            | 0.0174     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 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:       716472 ave      716472 max      716472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 716472
Ave neighs/atom = 179.118
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 = 313.549055494767, Press = 2.84058094373966
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -13833.736     -13833.736     -13996.121     -13996.121      314.14525      314.14525      47969.75       47969.75       435.22248      435.22248    
     17000  -13840.335     -13840.335     -13999.499     -13999.499      307.91503      307.91503      47996.37       47996.37      -869.20103     -869.20103    
Loop time of 106.417 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.812 ns/day, 29.560 hours/ns, 9.397 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    | 106.23     | 106.23     | 106.23     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032019   | 0.032019   | 0.032019   |   0.0 |  0.03
Output  | 6.2938e-05 | 6.2938e-05 | 6.2938e-05 |   0.0 |  0.00
Modify  | 0.1348     | 0.1348     | 0.1348     |   0.0 |  0.13
Other   |            | 0.01727    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 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:       715672 ave      715672 max      715672 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715672
Ave neighs/atom = 178.918
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 = 313.462496557046, Press = -2.89954396345991
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -13840.335     -13840.335     -13999.499     -13999.499      307.91503      307.91503      47996.37       47996.37      -869.20103     -869.20103    
     18000  -13835.753     -13835.753     -14000.334     -14000.334      318.39263      318.39263      47966.188      47966.188      6.3472719      6.3472719    
Loop time of 106.383 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.812 ns/day, 29.551 hours/ns, 9.400 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    | 106.19     | 106.19     | 106.19     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034218   | 0.034218   | 0.034218   |   0.0 |  0.03
Output  | 0.00014124 | 0.00014124 | 0.00014124 |   0.0 |  0.00
Modify  | 0.13677    | 0.13677    | 0.13677    |   0.0 |  0.13
Other   |            | 0.01742    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 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:       715264 ave      715264 max      715264 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715264
Ave neighs/atom = 178.816
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.388595656329, Press = -2.94749043691099
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -13835.753     -13835.753     -14000.334     -14000.334      318.39263      318.39263      47966.188      47966.188      6.3472719      6.3472719    
     19000  -13830.971     -13830.971     -13996.941     -13996.941      321.0793       321.0793       47977.159      47977.159      129.62227      129.62227    
Loop time of 106.343 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.812 ns/day, 29.540 hours/ns, 9.403 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    | 106.16     | 106.16     | 106.16     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033424   | 0.033424   | 0.033424   |   0.0 |  0.03
Output  | 5.7458e-05 | 5.7458e-05 | 5.7458e-05 |   0.0 |  0.00
Modify  | 0.13634    | 0.13634    | 0.13634    |   0.0 |  0.13
Other   |            | 0.01733    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 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:       715862 ave      715862 max      715862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715862
Ave neighs/atom = 178.9655
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 = 313.374096575723, Press = -0.902007472292235
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -13830.971     -13830.971     -13996.941     -13996.941      321.0793       321.0793       47977.159      47977.159      129.62227      129.62227    
     20000  -13837.773     -13837.773     -13999.753     -13999.753      313.36178      313.36178      47978.875      47978.875     -337.56868     -337.56868    
Loop time of 106.451 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.812 ns/day, 29.570 hours/ns, 9.394 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    | 106.27     | 106.27     | 106.27     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031731   | 0.031731   | 0.031731   |   0.0 |  0.03
Output  | 0.00015254 | 0.00015254 | 0.00015254 |   0.0 |  0.00
Modify  | 0.13605    | 0.13605    | 0.13605    |   0.0 |  0.13
Other   |            | 0.01723    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 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:       715854 ave      715854 max      715854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715854
Ave neighs/atom = 178.9635
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 = 313.433570412473, Press = -0.996958242652106
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -13837.773     -13837.773     -13999.753     -13999.753      313.36178      313.36178      47978.875      47978.875     -337.56868     -337.56868    
     21000  -13826.029     -13826.029     -13990.545     -13990.545      318.26666      318.26666      48018.235      48018.235     -302.76484     -302.76484    
Loop time of 106.373 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.812 ns/day, 29.548 hours/ns, 9.401 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    | 106.19     | 106.19     | 106.19     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032642   | 0.032642   | 0.032642   |   0.0 |  0.03
Output  | 6.4341e-05 | 6.4341e-05 | 6.4341e-05 |   0.0 |  0.00
Modify  | 0.13651    | 0.13651    | 0.13651    |   0.0 |  0.13
Other   |            | 0.01756    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 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:       715680 ave      715680 max      715680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715680
Ave neighs/atom = 178.92
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 = 313.518959341915, Press = -2.37091123920525
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -13826.029     -13826.029     -13990.545     -13990.545      318.26666      318.26666      48018.235      48018.235     -302.76484     -302.76484    
     22000  -13838.045     -13838.045     -14002.987     -14002.987      319.09137      319.09137      47936.65       47936.65       658.18746      658.18746    
Loop time of 106.243 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.813 ns/day, 29.512 hours/ns, 9.412 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    | 106.07     | 106.07     | 106.07     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030285   | 0.030285   | 0.030285   |   0.0 |  0.03
Output  | 7.446e-05  | 7.446e-05  | 7.446e-05  |   0.0 |  0.00
Modify  | 0.12738    | 0.12738    | 0.12738    |   0.0 |  0.12
Other   |            | 0.01388    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 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:       715798 ave      715798 max      715798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715798
Ave neighs/atom = 178.9495
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 = 313.579828928716, Press = -1.68596522499287
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -13838.045     -13838.045     -14002.987     -14002.987      319.09137      319.09137      47936.65       47936.65       658.18746      658.18746    
     23000  -13831.5       -13831.5       -13996.206     -13996.206      318.6344       318.6344       47988.351      47988.351     -111.15015     -111.15015    
Loop time of 106.176 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.814 ns/day, 29.493 hours/ns, 9.418 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    | 106        | 106        | 106        |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030319   | 0.030319   | 0.030319   |   0.0 |  0.03
Output  | 7.2015e-05 | 7.2015e-05 | 7.2015e-05 |   0.0 |  0.00
Modify  | 0.12721    | 0.12721    | 0.12721    |   0.0 |  0.12
Other   |            | 0.01365    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 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:       715642 ave      715642 max      715642 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715642
Ave neighs/atom = 178.9105
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 = 313.600009691679, Press = 1.70057570077672
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -13831.5       -13831.5       -13996.206     -13996.206      318.6344       318.6344       47988.351      47988.351     -111.15015     -111.15015    
     24000  -13835.552     -13835.552     -13997.641     -13997.641      313.5713       313.5713       48042.862      48042.862     -1918.162      -1918.162     
Loop time of 106.279 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.813 ns/day, 29.522 hours/ns, 9.409 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    | 106.11     | 106.11     | 106.11     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030171   | 0.030171   | 0.030171   |   0.0 |  0.03
Output  | 7.0883e-05 | 7.0883e-05 | 7.0883e-05 |   0.0 |  0.00
Modify  | 0.12684    | 0.12684    | 0.12684    |   0.0 |  0.12
Other   |            | 0.01375    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 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:       715938 ave      715938 max      715938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715938
Ave neighs/atom = 178.9845
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 = 313.538220102049, Press = -2.97328521879453
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -13835.552     -13835.552     -13997.641     -13997.641      313.5713       313.5713       48042.862      48042.862     -1918.162      -1918.162     
     25000  -13837.844     -13837.844     -13997.068     -13997.068      308.02938      308.02938      47938.882      47938.882      902.53753      902.53753    
Loop time of 105.886 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.816 ns/day, 29.413 hours/ns, 9.444 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    | 105.72     | 105.72     | 105.72     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029852   | 0.029852   | 0.029852   |   0.0 |  0.03
Output  | 6.6875e-05 | 6.6875e-05 | 6.6875e-05 |   0.0 |  0.00
Modify  | 0.12604    | 0.12604    | 0.12604    |   0.0 |  0.12
Other   |            | 0.01328    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 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:       715206 ave      715206 max      715206 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715206
Ave neighs/atom = 178.8015
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 = 313.458867835475, Press = -2.24658400457972
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -13837.844     -13837.844     -13997.068     -13997.068      308.02938      308.02938      47938.882      47938.882      902.53753      902.53753    
     26000  -13834.091     -13834.091     -13995.983     -13995.983      313.19051      313.19051      47963.645      47963.645      515.58006      515.58006    
Loop time of 105.845 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.816 ns/day, 29.401 hours/ns, 9.448 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    | 105.68     | 105.68     | 105.68     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02974    | 0.02974    | 0.02974    |   0.0 |  0.03
Output  | 7.0823e-05 | 7.0823e-05 | 7.0823e-05 |   0.0 |  0.00
Modify  | 0.12642    | 0.12642    | 0.12642    |   0.0 |  0.12
Other   |            | 0.0133     |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 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:       716602 ave      716602 max      716602 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 716602
Ave neighs/atom = 179.1505
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 = 313.45438288905, Press = 0.397379924199975
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -13834.091     -13834.091     -13995.983     -13995.983      313.19051      313.19051      47963.645      47963.645      515.58006      515.58006    
     27000  -13839.719     -13839.719     -13999.692     -13999.692      309.47925      309.47925      47984.368      47984.368     -555.6159      -555.6159     
Loop time of 105.834 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.816 ns/day, 29.398 hours/ns, 9.449 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    | 105.66     | 105.66     | 105.66     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029869   | 0.029869   | 0.029869   |   0.0 |  0.03
Output  | 6.1024e-05 | 6.1024e-05 | 6.1024e-05 |   0.0 |  0.00
Modify  | 0.12609    | 0.12609    | 0.12609    |   0.0 |  0.12
Other   |            | 0.01328    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 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:       716080 ave      716080 max      716080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 716080
Ave neighs/atom = 179.02
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 = 313.376421877674, Press = -1.31346625113725
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -13839.719     -13839.719     -13999.692     -13999.692      309.47925      309.47925      47984.368      47984.368     -555.6159      -555.6159     
     28000  -13831.663     -13831.663     -13998.062     -13998.062      321.91041      321.91041      47978.187      47978.187     -43.280245     -43.280245    
Loop time of 105.82 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.816 ns/day, 29.395 hours/ns, 9.450 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    | 105.65     | 105.65     | 105.65     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029782   | 0.029782   | 0.029782   |   0.0 |  0.03
Output  | 6.4331e-05 | 6.4331e-05 | 6.4331e-05 |   0.0 |  0.00
Modify  | 0.12625    | 0.12625    | 0.12625    |   0.0 |  0.12
Other   |            | 0.01327    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 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:       715758 ave      715758 max      715758 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715758
Ave neighs/atom = 178.9395
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.371153648321, Press = -2.0744537457846
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     28000  -13831.663     -13831.663     -13998.062     -13998.062      321.91041      321.91041      47978.187      47978.187     -43.280245     -43.280245    
     29000  -13836.767     -13836.767     -14000.977     -14000.977      317.67576      317.67576      47922.434      47922.434      1303.398       1303.398     
Loop time of 106.202 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.814 ns/day, 29.501 hours/ns, 9.416 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    | 106.03     | 106.03     | 106.03     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029751   | 0.029751   | 0.029751   |   0.0 |  0.03
Output  | 5.9952e-05 | 5.9952e-05 | 5.9952e-05 |   0.0 |  0.00
Modify  | 0.12618    | 0.12618    | 0.12618    |   0.0 |  0.12
Other   |            | 0.01333    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 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:       715832 ave      715832 max      715832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715832
Ave neighs/atom = 178.958
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 = 313.399893639759, Press = 1.79738666392559
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     29000  -13836.767     -13836.767     -14000.977     -14000.977      317.67576      317.67576      47922.434      47922.434      1303.398       1303.398     
     30000  -13830.445     -13830.445     -13997.129     -13997.129      322.461        322.461        48046.741      48046.741     -1840.6135     -1840.6135    
Loop time of 106.011 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.815 ns/day, 29.447 hours/ns, 9.433 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    | 105.84     | 105.84     | 105.84     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02969    | 0.02969    | 0.02969    |   0.0 |  0.03
Output  | 6.2588e-05 | 6.2588e-05 | 6.2588e-05 |   0.0 |  0.00
Modify  | 0.12604    | 0.12604    | 0.12604    |   0.0 |  0.12
Other   |            | 0.01334    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 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:       716098 ave      716098 max      716098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 716098
Ave neighs/atom = 179.0245
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 = 313.484461706141, Press = -0.951646082785322
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     30000  -13830.445     -13830.445     -13997.129     -13997.129      322.461        322.461        48046.741      48046.741     -1840.6135     -1840.6135    
     31000  -13835.8       -13835.8       -13999.519     -13999.519      316.72458      316.72458      47941.58       47941.58       844.33738      844.33738    
Loop time of 106.004 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.815 ns/day, 29.446 hours/ns, 9.434 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    | 105.83     | 105.83     | 105.83     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029737   | 0.029737   | 0.029737   |   0.0 |  0.03
Output  | 6.0924e-05 | 6.0924e-05 | 6.0924e-05 |   0.0 |  0.00
Modify  | 0.12619    | 0.12619    | 0.12619    |   0.0 |  0.12
Other   |            | 0.01318    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 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:       715226 ave      715226 max      715226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715226
Ave neighs/atom = 178.8065
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 = 313.494228873757, Press = -1.8723222649551
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     31000  -13835.8       -13835.8       -13999.519     -13999.519      316.72458      316.72458      47941.58       47941.58       844.33738      844.33738    
     32000  -13839.146     -13839.146     -13997.502     -13997.502      306.35012      306.35012      47952.584      47952.584      592.57261      592.57261    
Loop time of 106.06 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.815 ns/day, 29.461 hours/ns, 9.429 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    | 105.89     | 105.89     | 105.89     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029802   | 0.029802   | 0.029802   |   0.0 |  0.03
Output  | 6.4832e-05 | 6.4832e-05 | 6.4832e-05 |   0.0 |  0.00
Modify  | 0.12608    | 0.12608    | 0.12608    |   0.0 |  0.12
Other   |            | 0.01319    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 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:       716002 ave      716002 max      716002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 716002
Ave neighs/atom = 179.0005
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 = 313.487846623735, Press = -0.0872184438851059
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     32000  -13839.146     -13839.146     -13997.502     -13997.502      306.35012      306.35012      47952.584      47952.584      592.57261      592.57261    
     33000  -13837.332     -13837.332     -13999.568     -13999.568      313.85646      313.85646      48004.463      48004.463     -1091.0294     -1091.0294    
Loop time of 105.821 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.816 ns/day, 29.395 hours/ns, 9.450 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    | 105.65     | 105.65     | 105.65     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029885   | 0.029885   | 0.029885   |   0.0 |  0.03
Output  | 5.7047e-05 | 5.7047e-05 | 5.7047e-05 |   0.0 |  0.00
Modify  | 0.12644    | 0.12644    | 0.12644    |   0.0 |  0.12
Other   |            | 0.01318    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 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:       716174 ave      716174 max      716174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 716174
Ave neighs/atom = 179.0435
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 = 313.374699163118, Press = -1.03401681650878
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     33000  -13837.332     -13837.332     -13999.568     -13999.568      313.85646      313.85646      48004.463      48004.463     -1091.0294     -1091.0294    
     34000  -13836.251     -13836.251     -13999.255     -13999.255      315.34231      315.34231      47959.375      47959.375      408.9604       408.9604     
Loop time of 105.821 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.816 ns/day, 29.395 hours/ns, 9.450 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    | 105.65     | 105.65     | 105.65     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029857   | 0.029857   | 0.029857   |   0.0 |  0.03
Output  | 5.5323e-05 | 5.5323e-05 | 5.5323e-05 |   0.0 |  0.00
Modify  | 0.12619    | 0.12619    | 0.12619    |   0.0 |  0.12
Other   |            | 0.01321    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 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:       715340 ave      715340 max      715340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715340
Ave neighs/atom = 178.835
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 = 313.361237655028, Press = -1.80839736865135
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     34000  -13836.251     -13836.251     -13999.255     -13999.255      315.34231      315.34231      47959.375      47959.375      408.9604       408.9604     
     35000  -13841.241     -13841.241     -13999.492     -13999.492      306.14586      306.14586      47937.224      47937.224      894.0471       894.0471     
Loop time of 105.927 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.816 ns/day, 29.424 hours/ns, 9.440 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    | 105.76     | 105.76     | 105.76     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029697   | 0.029697   | 0.029697   |   0.0 |  0.03
Output  | 5.9081e-05 | 5.9081e-05 | 5.9081e-05 |   0.0 |  0.00
Modify  | 0.12594    | 0.12594    | 0.12594    |   0.0 |  0.12
Other   |            | 0.01304    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 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:       715738 ave      715738 max      715738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715738
Ave neighs/atom = 178.9345
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 = 313.267306863388, Press = 0.559801367277848
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     35000  -13841.241     -13841.241     -13999.492     -13999.492      306.14586      306.14586      47937.224      47937.224      894.0471       894.0471     
     36000  -13833.618     -13833.618     -13997.262     -13997.262      316.58045      316.58045      48070.782      48070.782     -2604.2136     -2604.2136    
Loop time of 105.725 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.817 ns/day, 29.368 hours/ns, 9.458 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    | 105.56     | 105.56     | 105.56     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029595   | 0.029595   | 0.029595   |   0.0 |  0.03
Output  | 6.0694e-05 | 6.0694e-05 | 6.0694e-05 |   0.0 |  0.00
Modify  | 0.12607    | 0.12607    | 0.12607    |   0.0 |  0.12
Other   |            | 0.0131     |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 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:       715968 ave      715968 max      715968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715968
Ave neighs/atom = 178.992
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 = 313.237291166404, Press = -0.840683886010666
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     36000  -13833.618     -13833.618     -13997.262     -13997.262      316.58045      316.58045      48070.782      48070.782     -2604.2136     -2604.2136    
     37000  -13837.636     -13837.636     -13998.659     -13998.659      311.51087      311.51087      47955.626      47955.626      460.94751      460.94751    
Loop time of 105.655 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.818 ns/day, 29.349 hours/ns, 9.465 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    | 105.49     | 105.49     | 105.49     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029618   | 0.029618   | 0.029618   |   0.0 |  0.03
Output  | 6.0964e-05 | 6.0964e-05 | 6.0964e-05 |   0.0 |  0.00
Modify  | 0.12593    | 0.12593    | 0.12593    |   0.0 |  0.12
Other   |            | 0.01303    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 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:       715150 ave      715150 max      715150 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715150
Ave neighs/atom = 178.7875
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 = 313.235393386926, Press = -2.6784661752466
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     37000  -13837.636     -13837.636     -13998.659     -13998.659      311.51087      311.51087      47955.626      47955.626      460.94751      460.94751    
     38000  -13836.396     -13836.396     -13999.579     -13999.579      315.68994      315.68994      47946.253      47946.253      699.76341      699.76341    
Loop time of 105.807 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.817 ns/day, 29.391 hours/ns, 9.451 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    | 105.64     | 105.64     | 105.64     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029677   | 0.029677   | 0.029677   |   0.0 |  0.03
Output  | 6.0032e-05 | 6.0032e-05 | 6.0032e-05 |   0.0 |  0.00
Modify  | 0.12599    | 0.12599    | 0.12599    |   0.0 |  0.12
Other   |            | 0.01306    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 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:       716202 ave      716202 max      716202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 716202
Ave neighs/atom = 179.0505
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 = 313.198838347906, Press = 0.317217640879289
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     38000  -13836.396     -13836.396     -13999.579     -13999.579      315.68994      315.68994      47946.253      47946.253      699.76341      699.76341    
     39000  -13832.233     -13832.233     -13996.878     -13996.878      318.51605      318.51605      48025.358      48025.358     -1335.7855     -1335.7855    
Loop time of 105.783 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.817 ns/day, 29.384 hours/ns, 9.453 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    | 105.61     | 105.61     | 105.61     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029746   | 0.029746   | 0.029746   |   0.0 |  0.03
Output  | 5.9893e-05 | 5.9893e-05 | 5.9893e-05 |   0.0 |  0.00
Modify  | 0.12606    | 0.12606    | 0.12606    |   0.0 |  0.12
Other   |            | 0.01305    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 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:       716004 ave      716004 max      716004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 716004
Ave neighs/atom = 179.001
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 = 313.216314474892, Press = -0.491624830714043
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     39000  -13832.233     -13832.233     -13996.878     -13996.878      318.51605      318.51605      48025.358      48025.358     -1335.7855     -1335.7855    
     40000  -13838         -13838         -14000.498     -14000.498      314.36338      314.36338      47964.65       47964.65      -32.184802     -32.184802    
Loop time of 105.896 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.816 ns/day, 29.416 hours/ns, 9.443 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    | 105.73     | 105.73     | 105.73     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029735   | 0.029735   | 0.029735   |   0.0 |  0.03
Output  | 6.0974e-05 | 6.0974e-05 | 6.0974e-05 |   0.0 |  0.00
Modify  | 0.12586    | 0.12586    | 0.12586    |   0.0 |  0.12
Other   |            | 0.01301    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 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:       715314 ave      715314 max      715314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715314
Ave neighs/atom = 178.8285
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 = 313.253532704074, Press = -1.75086554318049
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     40000  -13838         -13838         -14000.498     -14000.498      314.36338      314.36338      47964.65       47964.65      -32.184802     -32.184802    
     41000  -13834.857     -13834.857     -13997.068     -13997.068      313.80744      313.80744      47943.023      47943.023      914.58076      914.58076    
Loop time of 105.818 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.816 ns/day, 29.394 hours/ns, 9.450 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    | 105.65     | 105.65     | 105.65     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029638   | 0.029638   | 0.029638   |   0.0 |  0.03
Output  | 5.9252e-05 | 5.9252e-05 | 5.9252e-05 |   0.0 |  0.00
Modify  | 0.12601    | 0.12601    | 0.12601    |   0.0 |  0.12
Other   |            | 0.01304    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 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:       716000 ave      716000 max      716000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 716000
Ave neighs/atom = 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 = 313.293120728587, Press = -0.564796092432971
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     41000  -13834.857     -13834.857     -13997.068     -13997.068      313.80744      313.80744      47943.023      47943.023      914.58076      914.58076    
     42000  -13831.187     -13831.187     -13996.01      -13996.01       318.86108      318.86108      48016.395      48016.395     -1023.52       -1023.52      
Loop time of 105.71 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.817 ns/day, 29.364 hours/ns, 9.460 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    | 105.54     | 105.54     | 105.54     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029699   | 0.029699   | 0.029699   |   0.0 |  0.03
Output  | 6.8298e-05 | 6.8298e-05 | 6.8298e-05 |   0.0 |  0.00
Modify  | 0.12595    | 0.12595    | 0.12595    |   0.0 |  0.12
Other   |            | 0.01304    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 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:       716246 ave      716246 max      716246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 716246
Ave neighs/atom = 179.0615
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
47973.2894742769

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0