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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.6133156493306164*${_u_distance}
variable latticeconst_converted equal 3.6133156493306164*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61331564933062
Lattice spacing in x,y,z = 3.6133156 3.6133156 3.6133156
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.133156 36.133156 36.133156)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0 0 0) to (36.133156 36.133156 36.133156)
  create_atoms CPU = 0.001 seconds

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

kim_interactions Cu

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

kim interactions Cu
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_KimLee_2008_CuZr__MO_407917731909_001
pair_coeff * * Cu
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47175.6297173106    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6297173106/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6297173106/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6297173106/(1*1*${_u_distance})
variable      V0_metal equal 47175.6297173106/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47175.6297173106*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47175.6297173106 Angstroms^3

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

variable temp_converted equal 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_407917731909_001#item-citation

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

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -13998.129     -13998.129     -14160         -14160          313.15         313.15         47175.63       47175.63       3664.9628      3664.9628    
      1000  -13827.921     -13827.921     -13993.569     -13993.569      320.45756      320.45756      48028.204      48028.204     -1241.1994     -1241.1994    
Loop time of 67.3985 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.282 ns/day, 18.722 hours/ns, 14.837 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    | 67.245     | 67.245     | 67.245     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022101   | 0.022101   | 0.022101   |   0.0 |  0.03
Output  | 0.00016125 | 0.00016125 | 0.00016125 |   0.0 |  0.00
Modify  | 0.1199     | 0.1199     | 0.1199     |   0.0 |  0.18
Other   |            | 0.01115    |            |       |  0.02

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

Total # of neighbors = 536000
Ave neighs/atom = 134
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -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      314.66872      314.66872      47992.242      47992.242     -1071.7595     -1071.7595    
Loop time of 71.0853 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.215 ns/day, 19.746 hours/ns, 14.068 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.934     | 70.934     | 70.934     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021749   | 0.021749   | 0.021749   |   0.0 |  0.03
Output  | 6.936e-05  | 6.936e-05  | 6.936e-05  |   0.0 |  0.00
Modify  | 0.11889    | 0.11889    | 0.11889    |   0.0 |  0.17
Other   |            | 0.01102    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5844 ave        5844 max        5844 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:       528374 ave      528374 max      528374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528374
Ave neighs/atom = 132.0935
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -13839.016     -13839.016     -14001.672     -14001.672      314.66872      314.66872      47992.242      47992.242     -1071.7595     -1071.7595    
      3000  -13835.771     -13835.771     -14001.546     -14001.546      320.70365      320.70365      47954.874      47954.874      240.854        240.854      
Loop time of 71.2818 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.212 ns/day, 19.801 hours/ns, 14.029 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    | 71.13      | 71.13      | 71.13      |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021824   | 0.021824   | 0.021824   |   0.0 |  0.03
Output  | 7.5101e-05 | 7.5101e-05 | 7.5101e-05 |   0.0 |  0.00
Modify  | 0.11889    | 0.11889    | 0.11889    |   0.0 |  0.17
Other   |            | 0.01098    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       529536 ave      529536 max      529536 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529536
Ave neighs/atom = 132.384
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -13835.771     -13835.771     -14001.546     -14001.546      320.70365      320.70365      47954.874      47954.874      240.854        240.854      
      4000  -13835.538     -13835.538     -13997.886     -13997.886      314.07445      314.07445      47999.191      47999.191     -776.20443     -776.20443    
Loop time of 71.2303 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.213 ns/day, 19.786 hours/ns, 14.039 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    | 71.079     | 71.079     | 71.079     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021765   | 0.021765   | 0.021765   |   0.0 |  0.03
Output  | 6.3139e-05 | 6.3139e-05 | 6.3139e-05 |   0.0 |  0.00
Modify  | 0.1186     | 0.1186     | 0.1186     |   0.0 |  0.17
Other   |            | 0.01103    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5844 ave        5844 max        5844 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:       530080 ave      530080 max      530080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530080
Ave neighs/atom = 132.52
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -13835.538     -13835.538     -13997.886     -13997.886      314.07445      314.07445      47999.191      47999.191     -776.20443     -776.20443    
      5000  -13839.845     -13839.845     -13996.818     -13996.818      303.67417      303.67417      47969.938      47969.938      163.71576      163.71576    
Loop time of 71.1241 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.215 ns/day, 19.757 hours/ns, 14.060 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.972     | 70.972     | 70.972     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021651   | 0.021651   | 0.021651   |   0.0 |  0.03
Output  | 4.762e-05  | 4.762e-05  | 4.762e-05  |   0.0 |  0.00
Modify  | 0.119      | 0.119      | 0.119      |   0.0 |  0.17
Other   |            | 0.01102    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5843 ave        5843 max        5843 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       529176 ave      529176 max      529176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529176
Ave neighs/atom = 132.294
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 = 312.886414153444, Press = -328.473818500616
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -13839.845     -13839.845     -13996.818     -13996.818      303.67417      303.67417      47969.938      47969.938      163.71576      163.71576    
      6000  -13832.257     -13832.257     -13998.425     -13998.425      321.46281      321.46281      47949.822      47949.822      792.22417      792.22417    
Loop time of 71.282 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.212 ns/day, 19.801 hours/ns, 14.029 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    | 71.126     | 71.126     | 71.126     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021769   | 0.021769   | 0.021769   |   0.0 |  0.03
Output  | 4.9633e-05 | 4.9633e-05 | 4.9633e-05 |   0.0 |  0.00
Modify  | 0.12288    | 0.12288    | 0.12288    |   0.0 |  0.17
Other   |            | 0.01097    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5847 ave        5847 max        5847 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       529532 ave      529532 max      529532 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529532
Ave neighs/atom = 132.383
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 = 312.488081522501, Press = -5.77664315152288
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -13832.257     -13832.257     -13998.425     -13998.425      321.46281      321.46281      47949.822      47949.822      792.22417      792.22417    
      7000  -13839.916     -13839.916     -13998.644     -13998.644      307.07113      307.07113      47990.871      47990.871     -555.10484     -555.10484    
Loop time of 71.3302 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.211 ns/day, 19.814 hours/ns, 14.019 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    | 71.175     | 71.175     | 71.175     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021804   | 0.021804   | 0.021804   |   0.0 |  0.03
Output  | 5.0244e-05 | 5.0244e-05 | 5.0244e-05 |   0.0 |  0.00
Modify  | 0.12283    | 0.12283    | 0.12283    |   0.0 |  0.17
Other   |            | 0.01094    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       530056 ave      530056 max      530056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530056
Ave neighs/atom = 132.514
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 = 312.919461747876, Press = 6.33444439288017
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -13839.916     -13839.916     -13998.644     -13998.644      307.07113      307.07113      47990.871      47990.871     -555.10484     -555.10484    
      8000  -13838.151     -13838.151     -13998.326     -13998.326      309.87025      309.87025      48025.588      48025.588     -1624.4256     -1624.4256    
Loop time of 71.177 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.214 ns/day, 19.771 hours/ns, 14.049 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    | 71.021     | 71.021     | 71.021     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021827   | 0.021827   | 0.021827   |   0.0 |  0.03
Output  | 5.0445e-05 | 5.0445e-05 | 5.0445e-05 |   0.0 |  0.00
Modify  | 0.12277    | 0.12277    | 0.12277    |   0.0 |  0.17
Other   |            | 0.01092    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       529750 ave      529750 max      529750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529750
Ave neighs/atom = 132.4375
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 = 313.081594732588, Press = -29.1114148897752
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -13838.151     -13838.151     -13998.326     -13998.326      309.87025      309.87025      48025.588      48025.588     -1624.4256     -1624.4256    
      9000  -13831.937     -13831.937     -13994.099     -13994.099      313.71151      313.71151      47901.848      47901.848      2548.8749      2548.8749    
Loop time of 71.0711 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.216 ns/day, 19.742 hours/ns, 14.070 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.916     | 70.916     | 70.916     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021699   | 0.021699   | 0.021699   |   0.0 |  0.03
Output  | 4.805e-05  | 4.805e-05  | 4.805e-05  |   0.0 |  0.00
Modify  | 0.12273    | 0.12273    | 0.12273    |   0.0 |  0.17
Other   |            | 0.01091    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5842 ave        5842 max        5842 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       529060 ave      529060 max      529060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529060
Ave neighs/atom = 132.265
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 = 313.445855840531, Press = -2.21842474616987
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -13831.937     -13831.937     -13994.099     -13994.099      313.71151      313.71151      47901.848      47901.848      2548.8749      2548.8749    
     10000  -13838.576     -13838.576     -13999.095     -13999.095      310.53421      310.53421      47969.812      47969.812     -35.987423     -35.987423    
Loop time of 71.2541 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.213 ns/day, 19.793 hours/ns, 14.034 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    | 71.099     | 71.099     | 71.099     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021699   | 0.021699   | 0.021699   |   0.0 |  0.03
Output  | 4.9022e-05 | 4.9022e-05 | 4.9022e-05 |   0.0 |  0.00
Modify  | 0.12287    | 0.12287    | 0.12287    |   0.0 |  0.17
Other   |            | 0.01091    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       529912 ave      529912 max      529912 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529912
Ave neighs/atom = 132.478
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 = 313.656548243966, Press = 1.43518305529727
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -13838.576     -13838.576     -13999.095     -13999.095      310.53421      310.53421      47969.812      47969.812     -35.987423     -35.987423    
     11000  -13834.685     -13834.685     -13995.175     -13995.175      310.48054      310.48054      48005.272      48005.272     -661.75839     -661.75839    
Loop time of 71.2769 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.212 ns/day, 19.799 hours/ns, 14.030 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    | 71.121     | 71.121     | 71.121     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021713   | 0.021713   | 0.021713   |   0.0 |  0.03
Output  | 4.8512e-05 | 4.8512e-05 | 4.8512e-05 |   0.0 |  0.00
Modify  | 0.12293    | 0.12293    | 0.12293    |   0.0 |  0.17
Other   |            | 0.01095    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       529604 ave      529604 max      529604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529604
Ave neighs/atom = 132.401
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 = 313.703434666579, Press = -4.67225313811292
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -13834.685     -13834.685     -13995.175     -13995.175      310.48054      310.48054      48005.272      48005.272     -661.75839     -661.75839    
     12000  -13835.918     -13835.918     -13997.004     -13997.004      311.63286      311.63286      47956.235      47956.235      524.88485      524.88485    
Loop time of 71.1453 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.214 ns/day, 19.763 hours/ns, 14.056 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.99      | 70.99      | 70.99      |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021691   | 0.021691   | 0.021691   |   0.0 |  0.03
Output  | 4.9723e-05 | 4.9723e-05 | 4.9723e-05 |   0.0 |  0.00
Modify  | 0.12283    | 0.12283    | 0.12283    |   0.0 |  0.17
Other   |            | 0.01094    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5843 ave        5843 max        5843 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       529072 ave      529072 max      529072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529072
Ave neighs/atom = 132.268
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 = 313.382134622558, Press = -4.99831640949235
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -13835.918     -13835.918     -13997.004     -13997.004      311.63286      311.63286      47956.235      47956.235      524.88485      524.88485    
     13000  -13837.7       -13837.7       -13999.173     -13999.173      312.37992      312.37992      47966.828      47966.828      39.879063      39.879063    
Loop time of 71.2251 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.213 ns/day, 19.785 hours/ns, 14.040 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    | 71.07      | 71.07      | 71.07      |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021706   | 0.021706   | 0.021706   |   0.0 |  0.03
Output  | 4.8812e-05 | 4.8812e-05 | 4.8812e-05 |   0.0 |  0.00
Modify  | 0.12286    | 0.12286    | 0.12286    |   0.0 |  0.17
Other   |            | 0.01093    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5843 ave        5843 max        5843 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       529584 ave      529584 max      529584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529584
Ave neighs/atom = 132.396
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 = 313.374901421685, Press = 1.02800519163137
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -13837.7       -13837.7       -13999.173     -13999.173      312.37992      312.37992      47966.828      47966.828      39.879063      39.879063    
     14000  -13835.661     -13835.661     -13995.548     -13995.548      309.31226      309.31226      48020.567      48020.567     -1005.1646     -1005.1646    
Loop time of 71.2353 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.213 ns/day, 19.788 hours/ns, 14.038 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    | 71.08      | 71.08      | 71.08      |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021752   | 0.021752   | 0.021752   |   0.0 |  0.03
Output  | 8.8306e-05 | 8.8306e-05 | 8.8306e-05 |   0.0 |  0.00
Modify  | 0.1228     | 0.1228     | 0.1228     |   0.0 |  0.17
Other   |            | 0.01083    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5845 ave        5845 max        5845 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       529618 ave      529618 max      529618 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529618
Ave neighs/atom = 132.4045
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 = 313.496612458105, Press = -4.30960756407178
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -13835.661     -13835.661     -13995.548     -13995.548      309.31226      309.31226      48020.567      48020.567     -1005.1646     -1005.1646    
     15000  -13837.666     -13837.666     -13996.222     -13996.222      306.73694      306.73694      47910.877      47910.877      2039.6683      2039.6683    
Loop time of 71.1573 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.214 ns/day, 19.766 hours/ns, 14.053 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    | 71.002     | 71.002     | 71.002     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021724   | 0.021724   | 0.021724   |   0.0 |  0.03
Output  | 4.9744e-05 | 4.9744e-05 | 4.9744e-05 |   0.0 |  0.00
Modify  | 0.12285    | 0.12285    | 0.12285    |   0.0 |  0.17
Other   |            | 0.01094    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       529110 ave      529110 max      529110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529110
Ave neighs/atom = 132.2775
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 = 313.575491436165, Press = -5.73370712449026
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -13837.666     -13837.666     -13996.222     -13996.222      306.73694      306.73694      47910.877      47910.877      2039.6683      2039.6683    
     16000  -13835.037     -13835.037     -13996.937     -13996.937      313.20758      313.20758      47956.141      47956.141      721.30756      721.30756    
Loop time of 71.1371 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.215 ns/day, 19.760 hours/ns, 14.057 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.982     | 70.982     | 70.982     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021702   | 0.021702   | 0.021702   |   0.0 |  0.03
Output  | 4.8922e-05 | 4.8922e-05 | 4.8922e-05 |   0.0 |  0.00
Modify  | 0.12285    | 0.12285    | 0.12285    |   0.0 |  0.17
Other   |            | 0.01097    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5847 ave        5847 max        5847 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       529984 ave      529984 max      529984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529984
Ave neighs/atom = 132.496
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 = 313.530685799129, Press = 3.27953346213109
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -13835.037     -13835.037     -13996.937     -13996.937      313.20758      313.20758      47956.141      47956.141      721.30756      721.30756    
     17000  -13840.059     -13840.059     -13999.414     -13999.414      308.28206      308.28206      47985.811      47985.811     -555.7731      -555.7731     
Loop time of 71.3057 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.212 ns/day, 19.807 hours/ns, 14.024 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    | 71.15      | 71.15      | 71.15      |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021774   | 0.021774   | 0.021774   |   0.0 |  0.03
Output  | 4.8631e-05 | 4.8631e-05 | 4.8631e-05 |   0.0 |  0.00
Modify  | 0.12284    | 0.12284    | 0.12284    |   0.0 |  0.17
Other   |            | 0.01088    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       529874 ave      529874 max      529874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529874
Ave neighs/atom = 132.4685
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 = 313.657266246027, Press = -2.2774421924336
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -13840.059     -13840.059     -13999.414     -13999.414      308.28206      308.28206      47985.811      47985.811     -555.7731      -555.7731     
     18000  -13834.753     -13834.753     -13999.971     -13999.971      319.62495      319.62495      47965.436      47965.436      86.325841      86.325841    
Loop time of 71.1817 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.214 ns/day, 19.773 hours/ns, 14.049 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    | 71.026     | 71.026     | 71.026     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021725   | 0.021725   | 0.021725   |   0.0 |  0.03
Output  | 4.8852e-05 | 4.8852e-05 | 4.8852e-05 |   0.0 |  0.00
Modify  | 0.12284    | 0.12284    | 0.12284    |   0.0 |  0.17
Other   |            | 0.01094    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5842 ave        5842 max        5842 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       529526 ave      529526 max      529526 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529526
Ave neighs/atom = 132.3815
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 = 313.722174976219, Press = -2.67258805020252
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -13834.753     -13834.753     -13999.971     -13999.971      319.62495      319.62495      47965.436      47965.436      86.325841      86.325841    
     19000  -13840.874     -13840.874     -14002.045     -14002.045      311.79657      311.79657      47959.59       47959.59      -47.785076     -47.785076    
Loop time of 71.1555 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.214 ns/day, 19.765 hours/ns, 14.054 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    | 71         | 71         | 71         |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021823   | 0.021823   | 0.021823   |   0.0 |  0.03
Output  | 5.0535e-05 | 5.0535e-05 | 5.0535e-05 |   0.0 |  0.00
Modify  | 0.12289    | 0.12289    | 0.12289    |   0.0 |  0.17
Other   |            | 0.01093    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5842 ave        5842 max        5842 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       529952 ave      529952 max      529952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529952
Ave neighs/atom = 132.488
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 = 313.650856240595, Press = 0.575976812493568
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -13840.874     -13840.874     -14002.045     -14002.045      311.79657      311.79657      47959.59       47959.59      -47.785076     -47.785076    
     20000  -13835.534     -13835.534     -13998.45      -13998.45       315.17289      315.17289      48003.256      48003.256     -865.84299     -865.84299    
Loop time of 71.2215 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.213 ns/day, 19.784 hours/ns, 14.041 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    | 71.066     | 71.066     | 71.066     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021697   | 0.021697   | 0.021697   |   0.0 |  0.03
Output  | 4.9032e-05 | 4.9032e-05 | 4.9032e-05 |   0.0 |  0.00
Modify  | 0.12269    | 0.12269    | 0.12269    |   0.0 |  0.17
Other   |            | 0.01089    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       530112 ave      530112 max      530112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530112
Ave neighs/atom = 132.528
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 = 313.518784794691, Press = -2.25924353997416
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -13835.534     -13835.534     -13998.45      -13998.45       315.17289      315.17289      48003.256      48003.256     -865.84299     -865.84299    
     21000  -13840.065     -13840.065     -13998.423     -13998.423      306.35499      306.35499      47918.337      47918.337      1527.1823      1527.1823    
Loop time of 71.0898 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.215 ns/day, 19.747 hours/ns, 14.067 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.934     | 70.934     | 70.934     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021769   | 0.021769   | 0.021769   |   0.0 |  0.03
Output  | 4.1969e-05 | 4.1969e-05 | 4.1969e-05 |   0.0 |  0.00
Modify  | 0.12273    | 0.12273    | 0.12273    |   0.0 |  0.17
Other   |            | 0.01093    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       529314 ave      529314 max      529314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529314
Ave neighs/atom = 132.3285
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 = 313.4828609001, Press = -1.42447530547448
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -13840.065     -13840.065     -13998.423     -13998.423      306.35499      306.35499      47918.337      47918.337      1527.1823      1527.1823    
     22000  -13831.252     -13831.252     -13999.437     -13999.437      325.36541      325.36541      47999.683      47999.683     -673.20077     -673.20077    
Loop time of 71.4029 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.210 ns/day, 19.834 hours/ns, 14.005 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    | 71.247     | 71.247     | 71.247     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021662   | 0.021662   | 0.021662   |   0.0 |  0.03
Output  | 4.4474e-05 | 4.4474e-05 | 4.4474e-05 |   0.0 |  0.00
Modify  | 0.12295    | 0.12295    | 0.12295    |   0.0 |  0.17
Other   |            | 0.01094    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5843 ave        5843 max        5843 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       530192 ave      530192 max      530192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530192
Ave neighs/atom = 132.548
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 = 313.543259392565, Press = 1.52784933316787
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -13831.252     -13831.252     -13999.437     -13999.437      325.36541      325.36541      47999.683      47999.683     -673.20077     -673.20077    
     23000  -13837.106     -13837.106     -13998.596     -13998.596      312.41426      312.41426      48011.224      48011.224     -1114.3484     -1114.3484    
Loop time of 71.2143 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.213 ns/day, 19.782 hours/ns, 14.042 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    | 71.059     | 71.059     | 71.059     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021665   | 0.021665   | 0.021665   |   0.0 |  0.03
Output  | 4.3723e-05 | 4.3723e-05 | 4.3723e-05 |   0.0 |  0.00
Modify  | 0.12287    | 0.12287    | 0.12287    |   0.0 |  0.17
Other   |            | 0.0109     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5843 ave        5843 max        5843 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       529830 ave      529830 max      529830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529830
Ave neighs/atom = 132.4575
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 = 313.563287073407, Press = -2.55354211076842
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -13837.106     -13837.106     -13998.596     -13998.596      312.41426      312.41426      48011.224      48011.224     -1114.3484     -1114.3484    
     24000  -13828.361     -13828.361     -13994.66      -13994.66       321.71642      321.71642      47947.5        47947.5        1243.4278      1243.4278    
Loop time of 71.243 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.213 ns/day, 19.790 hours/ns, 14.036 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    | 71.087     | 71.087     | 71.087     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021802   | 0.021802   | 0.021802   |   0.0 |  0.03
Output  | 4.8642e-05 | 4.8642e-05 | 4.8642e-05 |   0.0 |  0.00
Modify  | 0.12279    | 0.12279    | 0.12279    |   0.0 |  0.17
Other   |            | 0.01093    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       529390 ave      529390 max      529390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529390
Ave neighs/atom = 132.3475
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 = 313.623383768482, Press = -2.90620992336961
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -13828.361     -13828.361     -13994.66      -13994.66       321.71642      321.71642      47947.5        47947.5        1243.4278      1243.4278    
     25000  -13837.057     -13837.057     -13996.874     -13996.874      309.17743      309.17743      47959.554      47959.554      336.11066      336.11066    
Loop time of 71.2005 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.213 ns/day, 19.778 hours/ns, 14.045 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    | 71.045     | 71.045     | 71.045     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02166    | 0.02166    | 0.02166    |   0.0 |  0.03
Output  | 4.7269e-05 | 4.7269e-05 | 4.7269e-05 |   0.0 |  0.00
Modify  | 0.12276    | 0.12276    | 0.12276    |   0.0 |  0.17
Other   |            | 0.01092    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5842 ave        5842 max        5842 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       529302 ave      529302 max      529302 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529302
Ave neighs/atom = 132.3255
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 = 313.647018252238, Press = 1.42971931993957
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -13837.057     -13837.057     -13996.874     -13996.874      309.17743      309.17743      47959.554      47959.554      336.11066      336.11066    
     26000  -13841.66      -13841.66      -13999.065     -13999.065      304.51036      304.51036      47996.199      47996.199     -874.99831     -874.99831    
Loop time of 71.1303 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.215 ns/day, 19.758 hours/ns, 14.059 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.975     | 70.975     | 70.975     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02163    | 0.02163    | 0.02163    |   0.0 |  0.03
Output  | 4.5496e-05 | 4.5496e-05 | 4.5496e-05 |   0.0 |  0.00
Modify  | 0.12278    | 0.12278    | 0.12278    |   0.0 |  0.17
Other   |            | 0.01091    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       529612 ave      529612 max      529612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529612
Ave neighs/atom = 132.403
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 = 313.610592063695, Press = -0.626882669822509
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -13841.66      -13841.66      -13999.065     -13999.065      304.51036      304.51036      47996.199      47996.199     -874.99831     -874.99831    
     27000  -13835.502     -13835.502     -13998.399     -13998.399      315.13445      315.13445      47957.624      47957.624      405.25661      405.25661    
Loop time of 71.2132 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.213 ns/day, 19.781 hours/ns, 14.042 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    | 71.058     | 71.058     | 71.058     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021831   | 0.021831   | 0.021831   |   0.0 |  0.03
Output  | 4.3111e-05 | 4.3111e-05 | 4.3111e-05 |   0.0 |  0.00
Modify  | 0.1229     | 0.1229     | 0.1229     |   0.0 |  0.17
Other   |            | 0.01085    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5842 ave        5842 max        5842 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       529638 ave      529638 max      529638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529638
Ave neighs/atom = 132.4095
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 = 313.543847577535, Press = -2.51641945644449
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -13835.502     -13835.502     -13998.399     -13998.399      315.13445      315.13445      47957.624      47957.624      405.25661      405.25661    
     28000  -13835.583     -13835.583     -14000.543     -14000.543      319.12526      319.12526      47964.764      47964.764      60.653576      60.653576    
Loop time of 71.1267 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.215 ns/day, 19.757 hours/ns, 14.059 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.971     | 70.971     | 70.971     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021686   | 0.021686   | 0.021686   |   0.0 |  0.03
Output  | 4.4063e-05 | 4.4063e-05 | 4.4063e-05 |   0.0 |  0.00
Modify  | 0.12284    | 0.12284    | 0.12284    |   0.0 |  0.17
Other   |            | 0.01091    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5846 ave        5846 max        5846 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:       529636 ave      529636 max      529636 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529636
Ave neighs/atom = 132.409
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 = 313.472957698555, Press = 0.795585610198959
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     28000  -13835.583     -13835.583     -14000.543     -14000.543      319.12526      319.12526      47964.764      47964.764      60.653576      60.653576    
     29000  -13837.189     -13837.189     -14001.08      -14001.08       317.05737      317.05737      48023.67       48023.67      -1660.2911     -1660.2911    
Loop time of 71.2002 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.213 ns/day, 19.778 hours/ns, 14.045 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    | 71.045     | 71.045     | 71.045     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021766   | 0.021766   | 0.021766   |   0.0 |  0.03
Output  | 4.4844e-05 | 4.4844e-05 | 4.4844e-05 |   0.0 |  0.00
Modify  | 0.12289    | 0.12289    | 0.12289    |   0.0 |  0.17
Other   |            | 0.01091    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       530042 ave      530042 max      530042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530042
Ave neighs/atom = 132.5105
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 = 313.490082311334, Press = -0.906642952065726
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     29000  -13837.189     -13837.189     -14001.08      -14001.08       317.05737      317.05737      48023.67       48023.67      -1660.2911     -1660.2911    
     30000  -13837.659     -13837.659     -14002.096     -14002.096      318.11524      318.11524      47950.573      47950.573      220.01143      220.01143    
Loop time of 71.2176 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.213 ns/day, 19.783 hours/ns, 14.041 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    | 71.062     | 71.062     | 71.062     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021697   | 0.021697   | 0.021697   |   0.0 |  0.03
Output  | 4.4624e-05 | 4.4624e-05 | 4.4624e-05 |   0.0 |  0.00
Modify  | 0.12279    | 0.12279    | 0.12279    |   0.0 |  0.17
Other   |            | 0.01094    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5844 ave        5844 max        5844 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:       529608 ave      529608 max      529608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529608
Ave neighs/atom = 132.402
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 = 313.392152924888, Press = -2.24218004164077
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     30000  -13837.659     -13837.659     -14002.096     -14002.096      318.11524      318.11524      47950.573      47950.573      220.01143      220.01143    
     31000  -13832.491     -13832.491     -13997.893     -13997.893      319.98208      319.98208      47945.8        47945.8        902.53593      902.53593    
Loop time of 71.2328 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.213 ns/day, 19.787 hours/ns, 14.038 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    | 71.077     | 71.077     | 71.077     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021696   | 0.021696   | 0.021696   |   0.0 |  0.03
Output  | 4.6237e-05 | 4.6237e-05 | 4.6237e-05 |   0.0 |  0.00
Modify  | 0.12284    | 0.12284    | 0.12284    |   0.0 |  0.17
Other   |            | 0.01091    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       530218 ave      530218 max      530218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530218
Ave neighs/atom = 132.5545
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 = 313.382072224689, Press = 0.664602931356307
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     31000  -13832.491     -13832.491     -13997.893     -13997.893      319.98208      319.98208      47945.8        47945.8        902.53593      902.53593    
     32000  -13837.507     -13837.507     -13998.595     -13998.595      311.63641      311.63641      47989.679      47989.679     -484.82588     -484.82588    
Loop time of 71.2393 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.213 ns/day, 19.789 hours/ns, 14.037 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    | 71.084     | 71.084     | 71.084     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021619   | 0.021619   | 0.021619   |   0.0 |  0.03
Output  | 4.2821e-05 | 4.2821e-05 | 4.2821e-05 |   0.0 |  0.00
Modify  | 0.12278    | 0.12278    | 0.12278    |   0.0 |  0.17
Other   |            | 0.01091    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5842 ave        5842 max        5842 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       529918 ave      529918 max      529918 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529918
Ave neighs/atom = 132.4795
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 = 313.478492444634, Press = -0.802110801672122
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     32000  -13837.507     -13837.507     -13998.595     -13998.595      311.63641      311.63641      47989.679      47989.679     -484.82588     -484.82588    
     33000  -13834.577     -13834.577     -13997.005     -13997.005      314.22742      314.22742      47970.48       47970.48       178.43678      178.43678    
Loop time of 71.0897 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.215 ns/day, 19.747 hours/ns, 14.067 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.934     | 70.934     | 70.934     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021686   | 0.021686   | 0.021686   |   0.0 |  0.03
Output  | 4.4233e-05 | 4.4233e-05 | 4.4233e-05 |   0.0 |  0.00
Modify  | 0.12271    | 0.12271    | 0.12271    |   0.0 |  0.17
Other   |            | 0.0109     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5843 ave        5843 max        5843 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       529500 ave      529500 max      529500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529500
Ave neighs/atom = 132.375
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 = 313.45611488357, Press = -1.2983641861499
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     33000  -13834.577     -13834.577     -13997.005     -13997.005      314.22742      314.22742      47970.48       47970.48       178.43678      178.43678    
     34000  -13838.877     -13838.877     -13999.516     -13999.516      310.76699      310.76699      47963.985      47963.985      106.35862      106.35862    
Loop time of 71.14 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.215 ns/day, 19.761 hours/ns, 14.057 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.984     | 70.984     | 70.984     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021678   | 0.021678   | 0.021678   |   0.0 |  0.03
Output  | 4.6066e-05 | 4.6066e-05 | 4.6066e-05 |   0.0 |  0.00
Modify  | 0.12299    | 0.12299    | 0.12299    |   0.0 |  0.17
Other   |            | 0.01092    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       529680 ave      529680 max      529680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529680
Ave neighs/atom = 132.42
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 = 313.377588003561, Press = -0.323995120782156
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     34000  -13838.877     -13838.877     -13999.516     -13999.516      310.76699      310.76699      47963.985      47963.985      106.35862      106.35862    
     35000  -13837.822     -13837.822     -13998.648     -13998.648      311.1293       311.1293       48022.583      48022.583     -1489.2188     -1489.2188    
Loop time of 71.1631 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.214 ns/day, 19.768 hours/ns, 14.052 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    | 71.008     | 71.008     | 71.008     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021588   | 0.021588   | 0.021588   |   0.0 |  0.03
Output  | 4.4914e-05 | 4.4914e-05 | 4.4914e-05 |   0.0 |  0.00
Modify  | 0.12269    | 0.12269    | 0.12269    |   0.0 |  0.17
Other   |            | 0.01093    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       529852 ave      529852 max      529852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529852
Ave neighs/atom = 132.463
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 = 313.334920164816, Press = -1.358077846915
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     35000  -13837.822     -13837.822     -13998.648     -13998.648      311.1293       311.1293       48022.583      48022.583     -1489.2188     -1489.2188    
     36000  -13833.376     -13833.376     -13998.785     -13998.785      319.99617      319.99617      47923.236      47923.236      1459.4962      1459.4962    
Loop time of 71.1499 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.214 ns/day, 19.764 hours/ns, 14.055 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.994     | 70.994     | 70.994     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021792   | 0.021792   | 0.021792   |   0.0 |  0.03
Output  | 4.4574e-05 | 4.4574e-05 | 4.4574e-05 |   0.0 |  0.00
Modify  | 0.12293    | 0.12293    | 0.12293    |   0.0 |  0.17
Other   |            | 0.01088    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       529292 ave      529292 max      529292 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529292
Ave neighs/atom = 132.323
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 = 313.269144177854, Press = -2.94481506946008
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     36000  -13833.376     -13833.376     -13998.785     -13998.785      319.99617      319.99617      47923.236      47923.236      1459.4962      1459.4962    
     37000  -13838.11      -13838.11      -13999.011     -13999.011      311.27411      311.27411      47943.568      47943.568      741.78553      741.78553    
Loop time of 71.3093 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.212 ns/day, 19.808 hours/ns, 14.023 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    | 71.154     | 71.154     | 71.154     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021762   | 0.021762   | 0.021762   |   0.0 |  0.03
Output  | 4.5345e-05 | 4.5345e-05 | 4.5345e-05 |   0.0 |  0.00
Modify  | 0.12282    | 0.12282    | 0.12282    |   0.0 |  0.17
Other   |            | 0.01087    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       529970 ave      529970 max      529970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529970
Ave neighs/atom = 132.4925
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 = 313.258092818365, Press = 0.869180459781062
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     37000  -13838.11      -13838.11      -13999.011     -13999.011      311.27411      311.27411      47943.568      47943.568      741.78553      741.78553    
     38000  -13837.779     -13837.779     -13999.868     -13999.868      313.5706       313.5706       48004.927      48004.927     -947.05505     -947.05505    
Loop time of 71.2431 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.213 ns/day, 19.790 hours/ns, 14.036 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    | 71.087     | 71.087     | 71.087     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021813   | 0.021813   | 0.021813   |   0.0 |  0.03
Output  | 4.5485e-05 | 4.5485e-05 | 4.5485e-05 |   0.0 |  0.00
Modify  | 0.123      | 0.123      | 0.123      |   0.0 |  0.17
Other   |            | 0.01088    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       529928 ave      529928 max      529928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529928
Ave neighs/atom = 132.482
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 = 313.270838529968, Press = -0.81011536097313
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     38000  -13837.779     -13837.779     -13999.868     -13999.868      313.5706       313.5706       48004.927      48004.927     -947.05505     -947.05505    
     39000  -13836.012     -13836.012     -13996.829     -13996.829      311.111        311.111        47961.635      47961.635      428.98323      428.98323    
Loop time of 71.2333 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.213 ns/day, 19.787 hours/ns, 14.038 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    | 71.078     | 71.078     | 71.078     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021738   | 0.021738   | 0.021738   |   0.0 |  0.03
Output  | 4.4604e-05 | 4.4604e-05 | 4.4604e-05 |   0.0 |  0.00
Modify  | 0.12294    | 0.12294    | 0.12294    |   0.0 |  0.17
Other   |            | 0.01089    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       529744 ave      529744 max      529744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529744
Ave neighs/atom = 132.436
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 = 313.259955841138, Press = -1.24806747684037
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     39000  -13836.012     -13836.012     -13996.829     -13996.829      311.111        311.111        47961.635      47961.635      428.98323      428.98323    
     40000  -13835.421     -13835.421     -13997.163     -13997.163      312.90233      312.90233      47926.022      47926.022      1494.3565      1494.3565    
Loop time of 71.2704 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.212 ns/day, 19.797 hours/ns, 14.031 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    | 71.115     | 71.115     | 71.115     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02171    | 0.02171    | 0.02171    |   0.0 |  0.03
Output  | 4.6899e-05 | 4.6899e-05 | 4.6899e-05 |   0.0 |  0.00
Modify  | 0.1228     | 0.1228     | 0.1228     |   0.0 |  0.17
Other   |            | 0.01087    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       529614 ave      529614 max      529614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529614
Ave neighs/atom = 132.4035
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 = 313.256038908961, Press = 0.759721863036476
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     40000  -13835.421     -13835.421     -13997.163     -13997.163      312.90233      312.90233      47926.022      47926.022      1494.3565      1494.3565    
     41000  -13838.755     -13838.755     -13997.154     -13997.154      306.43265      306.43265      48077.968      48077.968     -2917.3591     -2917.3591    
Loop time of 71.2373 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.213 ns/day, 19.788 hours/ns, 14.038 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    | 71.082     | 71.082     | 71.082     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021686   | 0.021686   | 0.021686   |   0.0 |  0.03
Output  | 4.5005e-05 | 4.5005e-05 | 4.5005e-05 |   0.0 |  0.00
Modify  | 0.12276    | 0.12276    | 0.12276    |   0.0 |  0.17
Other   |            | 0.01092    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5842 ave        5842 max        5842 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       529910 ave      529910 max      529910 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529910
Ave neighs/atom = 132.4775
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 = 313.242513889107, Press = 0.281115753043358
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     41000  -13838.755     -13838.755     -13997.154     -13997.154      306.43265      306.43265      48077.968      48077.968     -2917.3591     -2917.3591    
     42000  -13834.215     -13834.215     -13999.007     -13999.007      318.80092      318.80092      47982.767      47982.767     -256.74824     -256.74824    
Loop time of 71.1817 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.214 ns/day, 19.773 hours/ns, 14.049 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    | 71.026     | 71.026     | 71.026     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02189    | 0.02189    | 0.02189    |   0.0 |  0.03
Output  | 4.5596e-05 | 4.5596e-05 | 4.5596e-05 |   0.0 |  0.00
Modify  | 0.1229     | 0.1229     | 0.1229     |   0.0 |  0.17
Other   |            | 0.01091    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5843 ave        5843 max        5843 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       528908 ave      528908 max      528908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528908
Ave neighs/atom = 132.227
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 = 313.226211052379, Press = -1.6198156723507
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     42000  -13834.215     -13834.215     -13999.007     -13999.007      318.80092      318.80092      47982.767      47982.767     -256.74824     -256.74824    
     43000  -13838.864     -13838.864     -13997.925     -13997.925      307.71506      307.71506      47922.322      47922.322      1404.5785      1404.5785    
Loop time of 71.2302 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.213 ns/day, 19.786 hours/ns, 14.039 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    | 71.074     | 71.074     | 71.074     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021819   | 0.021819   | 0.021819   |   0.0 |  0.03
Output  | 4.4824e-05 | 4.4824e-05 | 4.4824e-05 |   0.0 |  0.00
Modify  | 0.12289    | 0.12289    | 0.12289    |   0.0 |  0.17
Other   |            | 0.01094    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       529594 ave      529594 max      529594 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529594
Ave neighs/atom = 132.3985
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
47972.9646315123

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0