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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.613315641880036*${_u_distance}
variable latticeconst_converted equal 3.613315641880036*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61331564188004
Lattice spacing in x,y,z = 3.6133156 3.6133156 3.6133156
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.133156 36.133156 36.133156)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0 0 0) to (36.133156 36.133156 36.133156)
  create_atoms CPU = 0.003 seconds

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

kim_interactions Cu

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

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


mass          1 ${mass_converted}
mass          1 63.546

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

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47175.6294254851 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 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_486450342170_002#item-citation

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

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -13998.129     -13998.129     -14160         -14160          313.15         313.15         47175.629      47175.629      3664.9577      3664.9577    
      1000  -13827.921     -13827.921     -13993.569     -13993.569      320.45756      320.45756      48028.204      48028.204     -1241.1991     -1241.1991    
Loop time of 359.77 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.240 ns/day, 99.936 hours/ns, 2.780 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 358.86     | 358.86     | 358.86     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14756    | 0.14756    | 0.14756    |   0.0 |  0.04
Output  | 0.00026757 | 0.00026757 | 0.00026757 |   0.0 |  0.00
Modify  | 0.66766    | 0.66766    | 0.66766    |   0.0 |  0.19
Other   |            | 0.09583    |            |       |  0.03

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

Total # of neighbors = 536000
Ave neighs/atom = 134
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -13827.921     -13827.921     -13993.569     -13993.569      320.45756      320.45756      48028.204      48028.204     -1241.1991     -1241.1991    
      2000  -13839.016     -13839.016     -14001.672     -14001.672      314.66873      314.66873      47992.242      47992.242     -1071.7593     -1071.7593    
Loop time of 337.211 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.256 ns/day, 93.670 hours/ns, 2.966 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 336.26     | 336.26     | 336.26     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1499     | 0.1499     | 0.1499     |   0.0 |  0.04
Output  | 0.00022586 | 0.00022586 | 0.00022586 |   0.0 |  0.00
Modify  | 0.70178    | 0.70178    | 0.70178    |   0.0 |  0.21
Other   |            | 0.09949    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       438872 ave      438872 max      438872 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 438872
Ave neighs/atom = 109.718
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -13839.016     -13839.016     -14001.672     -14001.672      314.66873      314.66873      47992.242      47992.242     -1071.7593     -1071.7593    
      3000  -13835.771     -13835.771     -14001.546     -14001.546      320.70365      320.70365      47954.874      47954.874      240.8538       240.8538     
Loop time of 337.711 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.256 ns/day, 93.809 hours/ns, 2.961 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 336.76     | 336.76     | 336.76     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15087    | 0.15087    | 0.15087    |   0.0 |  0.04
Output  | 0.00022919 | 0.00022919 | 0.00022919 |   0.0 |  0.00
Modify  | 0.69807    | 0.69807    | 0.69807    |   0.0 |  0.21
Other   |            | 0.09834    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       439518 ave      439518 max      439518 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 439518
Ave neighs/atom = 109.8795
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -13835.771     -13835.771     -14001.546     -14001.546      320.70365      320.70365      47954.874      47954.874      240.8538       240.8538     
      4000  -13835.538     -13835.538     -13997.886     -13997.886      314.07445      314.07445      47999.191      47999.191     -776.20434     -776.20434    
Loop time of 337.576 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.256 ns/day, 93.771 hours/ns, 2.962 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 336.64     | 336.64     | 336.64     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14918    | 0.14918    | 0.14918    |   0.0 |  0.04
Output  | 0.00023442 | 0.00023442 | 0.00023442 |   0.0 |  0.00
Modify  | 0.69058    | 0.69058    | 0.69058    |   0.0 |  0.20
Other   |            | 0.09858    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       441022 ave      441022 max      441022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 441022
Ave neighs/atom = 110.2555
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -13835.538     -13835.538     -13997.886     -13997.886      314.07445      314.07445      47999.191      47999.191     -776.20434     -776.20434    
      5000  -13839.845     -13839.845     -13996.818     -13996.818      303.67417      303.67417      47969.938      47969.938      163.71638      163.71638    
Loop time of 336.489 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.257 ns/day, 93.469 hours/ns, 2.972 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 335.54     | 335.54     | 335.54     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14902    | 0.14902    | 0.14902    |   0.0 |  0.04
Output  | 0.00018565 | 0.00018565 | 0.00018565 |   0.0 |  0.00
Modify  | 0.70481    | 0.70481    | 0.70481    |   0.0 |  0.21
Other   |            | 0.09908    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       439254 ave      439254 max      439254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 439254
Ave neighs/atom = 109.8135
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.886415525255, Press = -328.473816265804
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -13839.845     -13839.845     -13996.818     -13996.818      303.67417      303.67417      47969.938      47969.938      163.71638      163.71638    
      6000  -13832.257     -13832.257     -13998.425     -13998.425      321.46281      321.46281      47949.822      47949.822      792.22316      792.22316    
Loop time of 340.026 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.254 ns/day, 94.452 hours/ns, 2.941 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 339.04     | 339.04     | 339.04     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1521     | 0.1521     | 0.1521     |   0.0 |  0.04
Output  | 0.00018947 | 0.00018947 | 0.00018947 |   0.0 |  0.00
Modify  | 0.73292    | 0.73292    | 0.73292    |   0.0 |  0.22
Other   |            | 0.09934    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       440820 ave      440820 max      440820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 440820
Ave neighs/atom = 110.205
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 = 312.488081553713, Press = -5.77662458784149
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -13832.257     -13832.257     -13998.425     -13998.425      321.46281      321.46281      47949.822      47949.822      792.22316      792.22316    
      7000  -13839.916     -13839.916     -13998.644     -13998.644      307.07113      307.07113      47990.871      47990.871     -555.10457     -555.10457    
Loop time of 338.29 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.255 ns/day, 93.969 hours/ns, 2.956 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 337.32     | 337.32     | 337.32     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1489     | 0.1489     | 0.1489     |   0.0 |  0.04
Output  | 0.00018877 | 0.00018877 | 0.00018877 |   0.0 |  0.00
Modify  | 0.71791    | 0.71791    | 0.71791    |   0.0 |  0.21
Other   |            | 0.09854    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       441252 ave      441252 max      441252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 441252
Ave neighs/atom = 110.313
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 = 312.919461787046, Press = 6.33443142897429
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -13839.916     -13839.916     -13998.644     -13998.644      307.07113      307.07113      47990.871      47990.871     -555.10457     -555.10457    
      8000  -13838.151     -13838.151     -13998.326     -13998.326      309.87025      309.87025      48025.588      48025.588     -1624.4252     -1624.4252    
Loop time of 336.879 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.256 ns/day, 93.578 hours/ns, 2.968 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 335.91     | 335.91     | 335.91     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14876    | 0.14876    | 0.14876    |   0.0 |  0.04
Output  | 0.00018857 | 0.00018857 | 0.00018857 |   0.0 |  0.00
Modify  | 0.72481    | 0.72481    | 0.72481    |   0.0 |  0.22
Other   |            | 0.09886    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       439710 ave      439710 max      439710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 439710
Ave neighs/atom = 109.9275
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 = 313.08159463443, Press = -29.1114097644123
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -13838.151     -13838.151     -13998.326     -13998.326      309.87025      309.87025      48025.588      48025.588     -1624.4252     -1624.4252    
      9000  -13831.937     -13831.937     -13994.099     -13994.099      313.71151      313.71151      47901.848      47901.848      2548.8763      2548.8763    
Loop time of 337.017 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.256 ns/day, 93.616 hours/ns, 2.967 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 336.04     | 336.04     | 336.04     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1515     | 0.1515     | 0.1515     |   0.0 |  0.04
Output  | 0.00027457 | 0.00027457 | 0.00027457 |   0.0 |  0.00
Modify  | 0.73001    | 0.73001    | 0.73001    |   0.0 |  0.22
Other   |            | 0.09958    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       438798 ave      438798 max      438798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 438798
Ave neighs/atom = 109.6995
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 = 313.445855528384, Press = -2.21842419253158
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -13831.937     -13831.937     -13994.099     -13994.099      313.71151      313.71151      47901.848      47901.848      2548.8763      2548.8763    
     10000  -13838.576     -13838.576     -13999.095     -13999.095      310.53421      310.53421      47969.812      47969.812     -35.988186     -35.988186    
Loop time of 343.295 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.252 ns/day, 95.360 hours/ns, 2.913 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 342.3      | 342.3      | 342.3      |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15197    | 0.15197    | 0.15197    |   0.0 |  0.04
Output  | 0.00024386 | 0.00024386 | 0.00024386 |   0.0 |  0.00
Modify  | 0.74079    | 0.74079    | 0.74079    |   0.0 |  0.22
Other   |            | 0.1        |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       442720 ave      442720 max      442720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 442720
Ave neighs/atom = 110.68
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 = 313.656547844443, Press = 1.4351850397404
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -13838.576     -13838.576     -13999.095     -13999.095      310.53421      310.53421      47969.812      47969.812     -35.988186     -35.988186    
     11000  -13834.685     -13834.685     -13995.175     -13995.175      310.48053      310.48053      48005.272      48005.272     -661.75464     -661.75464    
Loop time of 339.311 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.255 ns/day, 94.253 hours/ns, 2.947 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 338.33     | 338.33     | 338.33     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15107    | 0.15107    | 0.15107    |   0.0 |  0.04
Output  | 0.00019159 | 0.00019159 | 0.00019159 |   0.0 |  0.00
Modify  | 0.73398    | 0.73398    | 0.73398    |   0.0 |  0.22
Other   |            | 0.09983    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       440382 ave      440382 max      440382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 440382
Ave neighs/atom = 110.0955
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 = 313.703433767076, Press = -4.67224659852037
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -13834.685     -13834.685     -13995.175     -13995.175      310.48053      310.48053      48005.272      48005.272     -661.75464     -661.75464    
     12000  -13835.919     -13835.919     -13997.005     -13997.005      311.63213      311.63213      47956.231      47956.231      524.93759      524.93759    
Loop time of 339.491 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.254 ns/day, 94.303 hours/ns, 2.946 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 338.51     | 338.51     | 338.51     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14989    | 0.14989    | 0.14989    |   0.0 |  0.04
Output  | 0.00018816 | 0.00018816 | 0.00018816 |   0.0 |  0.00
Modify  | 0.72885    | 0.72885    | 0.72885    |   0.0 |  0.21
Other   |            | 0.09897    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       439726 ave      439726 max      439726 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 439726
Ave neighs/atom = 109.9315
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 = 313.382124324052, Press = -4.99843560480095
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -13835.919     -13835.919     -13997.005     -13997.005      311.63213      311.63213      47956.231      47956.231      524.93759      524.93759    
     13000  -13837.7       -13837.7       -13999.173     -13999.173      312.3806       312.3806       47966.824      47966.824      40.010078      40.010078    
Loop time of 339.18 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.255 ns/day, 94.217 hours/ns, 2.948 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 338.2      | 338.2      | 338.2      |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14961    | 0.14961    | 0.14961    |   0.0 |  0.04
Output  | 0.00018762 | 0.00018762 | 0.00018762 |   0.0 |  0.00
Modify  | 0.72698    | 0.72698    | 0.72698    |   0.0 |  0.21
Other   |            | 0.09934    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       441046 ave      441046 max      441046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 441046
Ave neighs/atom = 110.2615
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 = 313.374897035328, Press = 1.02737273935302
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -13837.7       -13837.7       -13999.173     -13999.173      312.3806       312.3806       47966.824      47966.824      40.010078      40.010078    
     14000  -13835.672     -13835.672     -13995.554     -13995.554      309.3022       309.3022       48020.542      48020.542     -1005.1784     -1005.1784    
Loop time of 340.179 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.254 ns/day, 94.494 hours/ns, 2.940 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 339.19     | 339.19     | 339.19     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15078    | 0.15078    | 0.15078    |   0.0 |  0.04
Output  | 0.00024592 | 0.00024592 | 0.00024592 |   0.0 |  0.00
Modify  | 0.7387     | 0.7387     | 0.7387     |   0.0 |  0.22
Other   |            | 0.09998    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       440816 ave      440816 max      440816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 440816
Ave neighs/atom = 110.204
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 = 313.496570919272, Press = -4.30872429879124
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -13835.672     -13835.672     -13995.554     -13995.554      309.3022       309.3022       48020.542      48020.542     -1005.1784     -1005.1784    
     15000  -13837.661     -13837.661     -13996.219     -13996.219      306.74162      306.74162      47910.896      47910.896      2039.5545      2039.5545    
Loop time of 341.784 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.253 ns/day, 94.940 hours/ns, 2.926 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 340.79     | 340.79     | 340.79     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15152    | 0.15152    | 0.15152    |   0.0 |  0.04
Output  | 0.00018851 | 0.00018851 | 0.00018851 |   0.0 |  0.00
Modify  | 0.74368    | 0.74368    | 0.74368    |   0.0 |  0.22
Other   |            | 0.09995    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       439104 ave      439104 max      439104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 439104
Ave neighs/atom = 109.776
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 = 313.574566358675, Press = -5.72340589796951
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -13837.661     -13837.661     -13996.219     -13996.219      306.74162      306.74162      47910.896      47910.896      2039.5545      2039.5545    
     16000  -13834.947     -13834.947     -13996.89      -13996.89       313.2892       313.2892       47956.478      47956.478      717.95579      717.95579    
Loop time of 340.568 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.254 ns/day, 94.602 hours/ns, 2.936 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 339.59     | 339.59     | 339.59     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14983    | 0.14983    | 0.14983    |   0.0 |  0.04
Output  | 0.0001869  | 0.0001869  | 0.0001869  |   0.0 |  0.00
Modify  | 0.72867    | 0.72867    | 0.72867    |   0.0 |  0.21
Other   |            | 0.09983    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       442720 ave      442720 max      442720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 442720
Ave neighs/atom = 110.68
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 = 313.527123754019, Press = 3.28556906957311
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -13834.947     -13834.947     -13996.89      -13996.89       313.2892       313.2892       47956.478      47956.478      717.95579      717.95579    
     17000  -13840.071     -13840.071     -13999.386     -13999.386      308.20562      308.20562      47986.132      47986.132     -563.63286     -563.63286    
Loop time of 341.888 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.253 ns/day, 94.969 hours/ns, 2.925 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 340.9      | 340.9      | 340.9      |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15116    | 0.15116    | 0.15116    |   0.0 |  0.04
Output  | 0.00018995 | 0.00018995 | 0.00018995 |   0.0 |  0.00
Modify  | 0.73807    | 0.73807    | 0.73807    |   0.0 |  0.22
Other   |            | 0.09903    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       441066 ave      441066 max      441066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 441066
Ave neighs/atom = 110.2665
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 = 313.645591793253, Press = -2.15307783575925
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -13840.071     -13840.071     -13999.386     -13999.386      308.20562      308.20562      47986.132      47986.132     -563.63286     -563.63286    
     18000  -13835.808     -13835.808     -14000.578     -14000.578      318.75922      318.75922      47960.303      47960.303      155.8418       155.8418     
Loop time of 338.941 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.255 ns/day, 94.150 hours/ns, 2.950 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 337.96     | 337.96     | 337.96     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14943    | 0.14943    | 0.14943    |   0.0 |  0.04
Output  | 0.00022894 | 0.00022894 | 0.00022894 |   0.0 |  0.00
Modify  | 0.72939    | 0.72939    | 0.72939    |   0.0 |  0.22
Other   |            | 0.09838    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       440100 ave      440100 max      440100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 440100
Ave neighs/atom = 110.025
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 = 313.732954915933, Press = -2.74277994522067
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -13835.808     -13835.808     -14000.578     -14000.578      318.75922      318.75922      47960.303      47960.303      155.8418       155.8418     
     19000  -13840.517     -13840.517     -14001.911     -14001.911      312.22726      312.22726      47952.832      47952.832      164.42607      164.42607    
Loop time of 334.74 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.258 ns/day, 92.983 hours/ns, 2.987 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 333.78     | 333.78     | 333.78     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14735    | 0.14735    | 0.14735    |   0.0 |  0.04
Output  | 0.00018916 | 0.00018916 | 0.00018916 |   0.0 |  0.00
Modify  | 0.70995    | 0.70995    | 0.70995    |   0.0 |  0.21
Other   |            | 0.09761    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       440574 ave      440574 max      440574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 440574
Ave neighs/atom = 110.1435
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 = 313.731838396136, Press = 0.945997231649182
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -13840.517     -13840.517     -14001.911     -14001.911      312.22726      312.22726      47952.832      47952.832      164.42607      164.42607    
     20000  -13833.484     -13833.484     -13997.282     -13997.282      316.87824      316.87824      48022.919      48022.919     -1277.017      -1277.017     
Loop time of 333.668 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.259 ns/day, 92.686 hours/ns, 2.997 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 332.71     | 332.71     | 332.71     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1484     | 0.1484     | 0.1484     |   0.0 |  0.04
Output  | 0.00019041 | 0.00019041 | 0.00019041 |   0.0 |  0.00
Modify  | 0.71505    | 0.71505    | 0.71505    |   0.0 |  0.21
Other   |            | 0.0983     |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       441066 ave      441066 max      441066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 441066
Ave neighs/atom = 110.2665
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 = 313.649664580811, Press = -1.80300451293298
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -13833.484     -13833.484     -13997.282     -13997.282      316.87824      316.87824      48022.919      48022.919     -1277.017      -1277.017     
     21000  -13840.248     -13840.248     -13998.452     -13998.452      306.0565       306.0565       47924.908      47924.908      1336.3257      1336.3257    
Loop time of 333.522 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.259 ns/day, 92.645 hours/ns, 2.998 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 332.56     | 332.56     | 332.56     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14761    | 0.14761    | 0.14761    |   0.0 |  0.04
Output  | 0.00018832 | 0.00018832 | 0.00018832 |   0.0 |  0.00
Modify  | 0.71282    | 0.71282    | 0.71282    |   0.0 |  0.21
Other   |            | 0.09815    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       438866 ave      438866 max      438866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 438866
Ave neighs/atom = 109.7165
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 = 313.545984144408, Press = -3.16006104955466
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -13840.248     -13840.248     -13998.452     -13998.452      306.0565       306.0565       47924.908      47924.908      1336.3257      1336.3257    
     22000  -13833.833     -13833.833     -14001.094     -14001.094      323.57686      323.57686      47929.305      47929.305      1131.0378      1131.0378    
Loop time of 339.668 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.254 ns/day, 94.352 hours/ns, 2.944 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 338.7      | 338.7      | 338.7      |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14919    | 0.14919    | 0.14919    |   0.0 |  0.04
Output  | 0.00022779 | 0.00022779 | 0.00022779 |   0.0 |  0.00
Modify  | 0.72379    | 0.72379    | 0.72379    |   0.0 |  0.21
Other   |            | 0.09897    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       442062 ave      442062 max      442062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 442062
Ave neighs/atom = 110.5155
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 = 313.539694085695, Press = 4.05190892717294
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -13833.833     -13833.833     -14001.094     -14001.094      323.57686      323.57686      47929.305      47929.305      1131.0378      1131.0378    
     23000  -13842.89      -13842.89      -14001.618     -14001.618      307.06838      307.06838      48010.819      48010.819     -1501.8643     -1501.8643    
Loop time of 335.134 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.258 ns/day, 93.093 hours/ns, 2.984 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 334.17     | 334.17     | 334.17     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14931    | 0.14931    | 0.14931    |   0.0 |  0.04
Output  | 0.00023985 | 0.00023985 | 0.00023985 |   0.0 |  0.00
Modify  | 0.71635    | 0.71635    | 0.71635    |   0.0 |  0.21
Other   |            | 0.09818    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       441758 ave      441758 max      441758 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 441758
Ave neighs/atom = 110.4395
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 = 313.428469407183, Press = -0.469284104656431
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -13842.89      -13842.89      -14001.618     -14001.618      307.06838      307.06838      48010.819      48010.819     -1501.8643     -1501.8643    
     24000  -13837.868     -13837.868     -13999.386     -13999.386      312.46734      312.46734      47948.204      47948.204      580.3401       580.3401     
Loop time of 334.737 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.258 ns/day, 92.982 hours/ns, 2.987 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 333.77     | 333.77     | 333.77     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15008    | 0.15008    | 0.15008    |   0.0 |  0.04
Output  | 0.00024309 | 0.00024309 | 0.00024309 |   0.0 |  0.00
Modify  | 0.72124    | 0.72124    | 0.72124    |   0.0 |  0.22
Other   |            | 0.09866    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       439074 ave      439074 max      439074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 439074
Ave neighs/atom = 109.7685
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 = 313.396038487969, Press = -3.25678228553792
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -13837.868     -13837.868     -13999.386     -13999.386      312.46734      312.46734      47948.204      47948.204      580.3401       580.3401     
     25000  -13839.687     -13839.687     -13998.244     -13998.244      306.73793      306.73793      47928.84       47928.84       1034.8062      1034.8062    
Loop time of 336.069 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.257 ns/day, 93.352 hours/ns, 2.976 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 335.09     | 335.09     | 335.09     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14977    | 0.14977    | 0.14977    |   0.0 |  0.04
Output  | 0.0001888  | 0.0001888  | 0.0001888  |   0.0 |  0.00
Modify  | 0.72826    | 0.72826    | 0.72826    |   0.0 |  0.22
Other   |            | 0.09893    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       441158 ave      441158 max      441158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 441158
Ave neighs/atom = 110.2895
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 = 313.395061520255, Press = 0.572896838098054
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -13839.687     -13839.687     -13998.244     -13998.244      306.73793      306.73793      47928.84       47928.84       1034.8062      1034.8062    
     26000  -13836.537     -13836.537     -13996.368     -13996.368      309.20497      309.20497      48017.317      48017.317     -1117.8792     -1117.8792    
Loop time of 334.655 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.258 ns/day, 92.960 hours/ns, 2.988 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 333.69     | 333.69     | 333.69     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14864    | 0.14864    | 0.14864    |   0.0 |  0.04
Output  | 0.00018745 | 0.00018745 | 0.00018745 |   0.0 |  0.00
Modify  | 0.71425    | 0.71425    | 0.71425    |   0.0 |  0.21
Other   |            | 0.09849    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       441894 ave      441894 max      441894 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 441894
Ave neighs/atom = 110.4735
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 = 313.301100605987, Press = 0.486122436080408
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -13836.537     -13836.537     -13996.368     -13996.368      309.20497      309.20497      48017.317      48017.317     -1117.8792     -1117.8792    
     27000  -13836.622     -13836.622     -13998.997     -13998.997      314.12526      314.12526      47972.623      47972.623     -107.16922     -107.16922    
Loop time of 335.24 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.258 ns/day, 93.122 hours/ns, 2.983 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 334.27     | 334.27     | 334.27     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14953    | 0.14953    | 0.14953    |   0.0 |  0.04
Output  | 0.00018902 | 0.00018902 | 0.00018902 |   0.0 |  0.00
Modify  | 0.71741    | 0.71741    | 0.71741    |   0.0 |  0.21
Other   |            | 0.09833    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       439044 ave      439044 max      439044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 439044
Ave neighs/atom = 109.761
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 = 313.265752001813, Press = -3.64279845335317
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -13836.622     -13836.622     -13998.997     -13998.997      314.12526      314.12526      47972.623      47972.623     -107.16922     -107.16922    
     28000  -13834.948     -13834.948     -14001.113     -14001.113      321.45737      321.45737      47941.366      47941.366      692.74365      692.74365    
Loop time of 336.533 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.257 ns/day, 93.481 hours/ns, 2.971 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 335.56     | 335.56     | 335.56     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14975    | 0.14975    | 0.14975    |   0.0 |  0.04
Output  | 0.0001903  | 0.0001903  | 0.0001903  |   0.0 |  0.00
Modify  | 0.72109    | 0.72109    | 0.72109    |   0.0 |  0.21
Other   |            | 0.09815    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       440512 ave      440512 max      440512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 440512
Ave neighs/atom = 110.128
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 = 313.260047274323, Press = 0.483951303485172
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     28000  -13834.948     -13834.948     -14001.113     -14001.113      321.45737      321.45737      47941.366      47941.366      692.74365      692.74365    
     29000  -13837.723     -13837.723     -14001.94      -14001.94       317.68968      317.68968      47998.8        47998.8       -1038.3762     -1038.3762    
Loop time of 337.565 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.256 ns/day, 93.768 hours/ns, 2.962 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 336.59     | 336.59     | 336.59     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14943    | 0.14943    | 0.14943    |   0.0 |  0.04
Output  | 0.00018685 | 0.00018685 | 0.00018685 |   0.0 |  0.00
Modify  | 0.72549    | 0.72549    | 0.72549    |   0.0 |  0.21
Other   |            | 0.09942    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       441578 ave      441578 max      441578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 441578
Ave neighs/atom = 110.3945
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 = 313.284443356202, Press = -0.235656817492821
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     29000  -13837.723     -13837.723     -14001.94      -14001.94       317.68968      317.68968      47998.8        47998.8       -1038.3762     -1038.3762    
     30000  -13836.784     -13836.784     -14001.395     -14001.395      318.45199      318.45199      47973.955      47973.955     -393.12384     -393.12384    
Loop time of 340.221 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.254 ns/day, 94.506 hours/ns, 2.939 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 339.23     | 339.23     | 339.23     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15092    | 0.15092    | 0.15092    |   0.0 |  0.04
Output  | 0.0001913  | 0.0001913  | 0.0001913  |   0.0 |  0.00
Modify  | 0.73748    | 0.73748    | 0.73748    |   0.0 |  0.22
Other   |            | 0.09993    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       439542 ave      439542 max      439542 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 439542
Ave neighs/atom = 109.8855
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 = 313.183643211243, Press = -1.46748729549764
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     30000  -13836.784     -13836.784     -14001.395     -14001.395      318.45199      318.45199      47973.955      47973.955     -393.12384     -393.12384    
     31000  -13832.409     -13832.409     -13997.356     -13997.356      319.10171      319.10171      47942.97       47942.97       1026.7454      1026.7454    
Loop time of 341.51 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.253 ns/day, 94.864 hours/ns, 2.928 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 340.53     | 340.53     | 340.53     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15052    | 0.15052    | 0.15052    |   0.0 |  0.04
Output  | 0.00019146 | 0.00019146 | 0.00019146 |   0.0 |  0.00
Modify  | 0.73392    | 0.73392    | 0.73392    |   0.0 |  0.21
Other   |            | 0.09916    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       440260 ave      440260 max      440260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 440260
Ave neighs/atom = 110.065
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
47972.8496425025

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0