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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 2.8510001525282864*${_u_distance}
variable latticeconst_converted equal 2.8510001525282864*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.85100015252829
Lattice spacing in x,y,z = 2.8510002 2.8510002 2.8510002
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.510002 28.510002 28.510002)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0 0 0) to (28.510002 28.510002 28.510002)
  create_atoms CPU = 0.000 seconds

variable mass_converted equal 55.845*${_u_mass}
variable mass_converted equal 55.845*1

kim_interactions Fe

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

kim interactions Fe
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_AsadiZaeemNouranian_2015_Fe__MO_492310898779_002
pair_coeff * * Fe
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23173.504770342    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23173.504770342/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23173.504770342/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23173.504770342/(1*1*${_u_distance})
variable      V0_metal equal 23173.504770342/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23173.504770342*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23173.504770342 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_492310898779_002#item-citation

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

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -8499.0841     -8499.0841     -8579.9993     -8579.9993      313.15         313.15         23173.505      23173.505      3729.5713      3729.5713    
      1000  -8414.666      -8414.666      -8495.0818     -8495.0818      311.21765      311.21765      23390.947      23390.947      99.10361       99.10361     
Loop time of 24.5709 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.516 ns/day, 6.825 hours/ns, 40.699 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.49      | 24.49      | 24.49      |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015156   | 0.015156   | 0.015156   |   0.0 |  0.06
Output  | 0.00010502 | 0.00010502 | 0.00010502 |   0.0 |  0.00
Modify  | 0.059929   | 0.059929   | 0.059929   |   0.0 |  0.24
Other   |            | 0.005297   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128000 ave      128000 max      128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -8414.666      -8414.666      -8495.0818     -8495.0818      311.21765      311.21765      23390.947      23390.947      99.10361       99.10361     
      2000  -8414.4602     -8414.4602     -8492.9907     -8492.9907      303.92115      303.92115      23420.848      23420.848     -1786.7996     -1786.7996    
Loop time of 27.4217 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.151 ns/day, 7.617 hours/ns, 36.467 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    | 27.342     | 27.342     | 27.342     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015124   | 0.015124   | 0.015124   |   0.0 |  0.06
Output  | 4.77e-05   | 4.77e-05   | 4.77e-05   |   0.0 |  0.00
Modify  | 0.059431   | 0.059431   | 0.059431   |   0.0 |  0.22
Other   |            | 0.005207   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128430 ave      128430 max      128430 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128430
Ave neighs/atom = 64.215
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -8414.4602     -8414.4602     -8492.9907     -8492.9907      303.92115      303.92115      23420.848      23420.848     -1786.7996     -1786.7996    
      3000  -8415.6733     -8415.6733     -8498.8689     -8498.8689      321.97556      321.97556      23373.446      23373.446      998.9267       998.9267     
Loop time of 27.5344 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.138 ns/day, 7.648 hours/ns, 36.318 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    | 27.455     | 27.455     | 27.455     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014858   | 0.014858   | 0.014858   |   0.0 |  0.05
Output  | 5.2558e-05 | 5.2558e-05 | 5.2558e-05 |   0.0 |  0.00
Modify  | 0.059342   | 0.059342   | 0.059342   |   0.0 |  0.22
Other   |            | 0.005203   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128342 ave      128342 max      128342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128342
Ave neighs/atom = 64.171
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -8415.6733     -8415.6733     -8498.8689     -8498.8689      321.97556      321.97556      23373.446      23373.446      998.9267       998.9267     
      4000  -8413.8598     -8413.8598     -8494.52       -8494.52        312.16331      312.16331      23390.573      23390.573      397.4364       397.4364     
Loop time of 27.609 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.129 ns/day, 7.669 hours/ns, 36.220 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    | 27.529     | 27.529     | 27.529     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014893   | 0.014893   | 0.014893   |   0.0 |  0.05
Output  | 5.6326e-05 | 5.6326e-05 | 5.6326e-05 |   0.0 |  0.00
Modify  | 0.059518   | 0.059518   | 0.059518   |   0.0 |  0.22
Other   |            | 0.005146   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128300 ave      128300 max      128300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128300
Ave neighs/atom = 64.15
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -8413.8598     -8413.8598     -8494.52       -8494.52        312.16331      312.16331      23390.573      23390.573      397.4364       397.4364     
      5000  -8416.4852     -8416.4852     -8496.7668     -8496.7668      310.69801      310.69801      23431.312      23431.312     -2779.7968     -2779.7968    
Loop time of 27.6478 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.125 ns/day, 7.680 hours/ns, 36.169 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.568     | 27.568     | 27.568     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014979   | 0.014979   | 0.014979   |   0.0 |  0.05
Output  | 3.8522e-05 | 3.8522e-05 | 3.8522e-05 |   0.0 |  0.00
Modify  | 0.05973    | 0.05973    | 0.05973    |   0.0 |  0.22
Other   |            | 0.005127   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128400 ave      128400 max      128400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128400
Ave neighs/atom = 64.2
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 = 310.785433632231, Press = -5.36940492042756
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -8416.4852     -8416.4852     -8496.7668     -8496.7668      310.69801      310.69801      23431.312      23431.312     -2779.7968     -2779.7968    
      6000  -8414.8082     -8414.8082     -8493.4235     -8493.4235      304.24923      304.24923      23394.819      23394.819      60.876569      60.876569    
Loop time of 27.7281 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.116 ns/day, 7.702 hours/ns, 36.065 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.646     | 27.646     | 27.646     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01501    | 0.01501    | 0.01501    |   0.0 |  0.05
Output  | 4.4473e-05 | 4.4473e-05 | 4.4473e-05 |   0.0 |  0.00
Modify  | 0.061907   | 0.061907   | 0.061907   |   0.0 |  0.22
Other   |            | 0.005189   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128278 ave      128278 max      128278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128278
Ave neighs/atom = 64.139
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 = 312.105952058403, Press = 107.873941465611
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -8414.8082     -8414.8082     -8493.4235     -8493.4235      304.24923      304.24923      23394.819      23394.819      60.876569      60.876569    
      7000  -8415.3422     -8415.3422     -8494.176      -8494.176       305.09494      305.09494      23358.51       23358.51       2629.3683      2629.3683    
Loop time of 27.7181 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.117 ns/day, 7.699 hours/ns, 36.077 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.636     | 27.636     | 27.636     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014938   | 0.014938   | 0.014938   |   0.0 |  0.05
Output  | 2.8965e-05 | 2.8965e-05 | 2.8965e-05 |   0.0 |  0.00
Modify  | 0.061773   | 0.061773   | 0.061773   |   0.0 |  0.22
Other   |            | 0.005178   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128468 ave      128468 max      128468 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128468
Ave neighs/atom = 64.234
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 = 312.678154554085, Press = 8.48527908464337
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -8415.3422     -8415.3422     -8494.176      -8494.176       305.09494      305.09494      23358.51       23358.51       2629.3683      2629.3683    
      8000  -8415.7112     -8415.7112     -8496.3532     -8496.3532      312.0926       312.0926       23396.483      23396.483     -311.80506     -311.80506    
Loop time of 27.6527 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.124 ns/day, 7.681 hours/ns, 36.163 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.571     | 27.571     | 27.571     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014913   | 0.014913   | 0.014913   |   0.0 |  0.05
Output  | 4.4243e-05 | 4.4243e-05 | 4.4243e-05 |   0.0 |  0.00
Modify  | 0.061738   | 0.061738   | 0.061738   |   0.0 |  0.22
Other   |            | 0.005162   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128370 ave      128370 max      128370 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128370
Ave neighs/atom = 64.185
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 = 311.833782062503, Press = -2.05479080933074
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -8415.7112     -8415.7112     -8496.3532     -8496.3532      312.0926       312.0926       23396.483      23396.483     -311.80506     -311.80506    
      9000  -8417.9303     -8417.9303     -8498.1934     -8498.1934      310.62647      310.62647      23389.398      23389.398     -57.119286     -57.119286    
Loop time of 27.5619 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.135 ns/day, 7.656 hours/ns, 36.282 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.48      | 27.48      | 27.48      |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014959   | 0.014959   | 0.014959   |   0.0 |  0.05
Output  | 2.9616e-05 | 2.9616e-05 | 2.9616e-05 |   0.0 |  0.00
Modify  | 0.061778   | 0.061778   | 0.061778   |   0.0 |  0.22
Other   |            | 0.005172   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128328 ave      128328 max      128328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128328
Ave neighs/atom = 64.164
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 = 312.291495116297, Press = 6.49887886161882
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -8417.9303     -8417.9303     -8498.1934     -8498.1934      310.62647      310.62647      23389.398      23389.398     -57.119286     -57.119286    
     10000  -8413.5074     -8413.5074     -8496.0361     -8496.0361      319.39472      319.39472      23378.476      23378.476      1147.2447      1147.2447    
Loop time of 27.5205 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.139 ns/day, 7.645 hours/ns, 36.337 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.439     | 27.439     | 27.439     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014919   | 0.014919   | 0.014919   |   0.0 |  0.05
Output  | 4.4354e-05 | 4.4354e-05 | 4.4354e-05 |   0.0 |  0.00
Modify  | 0.061707   | 0.061707   | 0.061707   |   0.0 |  0.22
Other   |            | 0.005169   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128352 ave      128352 max      128352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128352
Ave neighs/atom = 64.176
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 311.953191270213, Press = 5.02678118731321
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -8413.5074     -8413.5074     -8496.0361     -8496.0361      319.39472      319.39472      23378.476      23378.476      1147.2447      1147.2447    
     11000  -8418.786      -8418.786      -8498.415      -8498.415       308.17225      308.17225      23390.835      23390.835     -366.71432     -366.71432    
Loop time of 27.5626 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.135 ns/day, 7.656 hours/ns, 36.281 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.481     | 27.481     | 27.481     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014935   | 0.014935   | 0.014935   |   0.0 |  0.05
Output  | 2.9976e-05 | 2.9976e-05 | 2.9976e-05 |   0.0 |  0.00
Modify  | 0.06175    | 0.06175    | 0.06175    |   0.0 |  0.22
Other   |            | 0.005147   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128388 ave      128388 max      128388 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128388
Ave neighs/atom = 64.194
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 = 311.831448941003, Press = -8.57034997233849
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -8418.786      -8418.786      -8498.415      -8498.415       308.17225      308.17225      23390.835      23390.835     -366.71432     -366.71432    
     12000  -8413.0679     -8413.0679     -8497.1198     -8497.1198      325.28979      325.28979      23437.943      23437.943     -3148.8727     -3148.8727    
Loop time of 27.7428 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.114 ns/day, 7.706 hours/ns, 36.045 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.661     | 27.661     | 27.661     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015073   | 0.015073   | 0.015073   |   0.0 |  0.05
Output  | 4.6888e-05 | 4.6888e-05 | 4.6888e-05 |   0.0 |  0.00
Modify  | 0.061769   | 0.061769   | 0.061769   |   0.0 |  0.22
Other   |            | 0.005189   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128304 ave      128304 max      128304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128304
Ave neighs/atom = 64.152
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 = 311.786307045662, Press = 2.69729925042678
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -8413.0679     -8413.0679     -8497.1198     -8497.1198      325.28979      325.28979      23437.943      23437.943     -3148.8727     -3148.8727    
     13000  -8413.0286     -8413.0286     -8494.5308     -8494.5308      315.42174      315.42174      23389.432      23389.432      504.5998       504.5998     
Loop time of 27.7035 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.119 ns/day, 7.695 hours/ns, 36.096 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.621     | 27.621     | 27.621     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015066   | 0.015066   | 0.015066   |   0.0 |  0.05
Output  | 2.9635e-05 | 2.9635e-05 | 2.9635e-05 |   0.0 |  0.00
Modify  | 0.061906   | 0.061906   | 0.061906   |   0.0 |  0.22
Other   |            | 0.005189   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128214 ave      128214 max      128214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128214
Ave neighs/atom = 64.107
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 = 311.913462858145, Press = 11.5308864779988
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -8413.0286     -8413.0286     -8494.5308     -8494.5308      315.42174      315.42174      23389.432      23389.432      504.5998       504.5998     
     14000  -8415.6807     -8415.6807     -8496.0001     -8496.0001      310.8442       310.8442       23360.684      23360.684      2065.7867      2065.7867    
Loop time of 27.706 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.118 ns/day, 7.696 hours/ns, 36.093 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.624     | 27.624     | 27.624     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015059   | 0.015059   | 0.015059   |   0.0 |  0.05
Output  | 6.9751e-05 | 6.9751e-05 | 6.9751e-05 |   0.0 |  0.00
Modify  | 0.061994   | 0.061994   | 0.061994   |   0.0 |  0.22
Other   |            | 0.005213   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128366 ave      128366 max      128366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128366
Ave neighs/atom = 64.183
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 = 312.394898347567, Press = 2.03210453165025
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -8415.6807     -8415.6807     -8496.0001     -8496.0001      310.8442       310.8442       23360.684      23360.684      2065.7867      2065.7867    
     15000  -8411.4696     -8411.4696     -8494.0217     -8494.0217      319.48551      319.48551      23396.51       23396.51       156.92542      156.92542    
Loop time of 27.6896 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.120 ns/day, 7.692 hours/ns, 36.115 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.608     | 27.608     | 27.608     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014905   | 0.014905   | 0.014905   |   0.0 |  0.05
Output  | 2.9776e-05 | 2.9776e-05 | 2.9776e-05 |   0.0 |  0.00
Modify  | 0.061748   | 0.061748   | 0.061748   |   0.0 |  0.22
Other   |            | 0.005188   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128328 ave      128328 max      128328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128328
Ave neighs/atom = 64.164
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 = 312.57560230423, Press = -3.84707547258511
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -8411.4696     -8411.4696     -8494.0217     -8494.0217      319.48551      319.48551      23396.51       23396.51       156.92542      156.92542    
     16000  -8415.9113     -8415.9113     -8496.1429     -8496.1429      310.50474      310.50474      23421.896      23421.896     -2061.6232     -2061.6232    
Loop time of 27.6991 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.119 ns/day, 7.694 hours/ns, 36.102 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.617     | 27.617     | 27.617     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015046   | 0.015046   | 0.015046   |   0.0 |  0.05
Output  | 3.6929e-05 | 3.6929e-05 | 3.6929e-05 |   0.0 |  0.00
Modify  | 0.061978   | 0.061978   | 0.061978   |   0.0 |  0.22
Other   |            | 0.00522    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128348 ave      128348 max      128348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128348
Ave neighs/atom = 64.174
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 = 312.599199063721, Press = -0.429970850892875
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -8415.9113     -8415.9113     -8496.1429     -8496.1429      310.50474      310.50474      23421.896      23421.896     -2061.6232     -2061.6232    
     17000  -8414.5928     -8414.5928     -8495.1034     -8495.1034      311.58448      311.58448      23398.852      23398.852     -431.18043     -431.18043    
Loop time of 27.7918 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.109 ns/day, 7.720 hours/ns, 35.982 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.71      | 27.71      | 27.71      |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015005   | 0.015005   | 0.015005   |   0.0 |  0.05
Output  | 3.0437e-05 | 3.0437e-05 | 3.0437e-05 |   0.0 |  0.00
Modify  | 0.061864   | 0.061864   | 0.061864   |   0.0 |  0.22
Other   |            | 0.005214   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128312 ave      128312 max      128312 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128312
Ave neighs/atom = 64.156
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 = 312.529963922053, Press = 5.81825840500063
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -8414.5928     -8414.5928     -8495.1034     -8495.1034      311.58448      311.58448      23398.852      23398.852     -431.18043     -431.18043    
     18000  -8415.612      -8415.612      -8495.3223     -8495.3223      308.48696      308.48696      23355.375      23355.375      2537.0996      2537.0996    
Loop time of 27.7667 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.112 ns/day, 7.713 hours/ns, 36.014 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.685     | 27.685     | 27.685     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014942   | 0.014942   | 0.014942   |   0.0 |  0.05
Output  | 2.9475e-05 | 2.9475e-05 | 2.9475e-05 |   0.0 |  0.00
Modify  | 0.061754   | 0.061754   | 0.061754   |   0.0 |  0.22
Other   |            | 0.005191   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128416 ave      128416 max      128416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128416
Ave neighs/atom = 64.208
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 = 312.35072982293, Press = 3.93618295262432
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -8415.612      -8415.612      -8495.3223     -8495.3223      308.48696      308.48696      23355.375      23355.375      2537.0996      2537.0996    
     19000  -8414.5528     -8414.5528     -8496.3336     -8496.3336      316.50028      316.50028      23378.585      23378.585      870.88652      870.88652    
Loop time of 27.7472 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.114 ns/day, 7.708 hours/ns, 36.040 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.665     | 27.665     | 27.665     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014938   | 0.014938   | 0.014938   |   0.0 |  0.05
Output  | 4.5476e-05 | 4.5476e-05 | 4.5476e-05 |   0.0 |  0.00
Modify  | 0.061739   | 0.061739   | 0.061739   |   0.0 |  0.22
Other   |            | 0.005205   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128346 ave      128346 max      128346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128346
Ave neighs/atom = 64.173
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 = 312.392577722094, Press = -3.45558617789915
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -8414.5528     -8414.5528     -8496.3336     -8496.3336      316.50028      316.50028      23378.585      23378.585      870.88652      870.88652    
     20000  -8417.2421     -8417.2421     -8496.4042     -8496.4042      306.36539      306.36539      23437.325      23437.325     -3293.964      -3293.964     
Loop time of 27.7754 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.111 ns/day, 7.715 hours/ns, 36.003 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.693     | 27.693     | 27.693     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015017   | 0.015017   | 0.015017   |   0.0 |  0.05
Output  | 2.9565e-05 | 2.9565e-05 | 2.9565e-05 |   0.0 |  0.00
Modify  | 0.061887   | 0.061887   | 0.061887   |   0.0 |  0.22
Other   |            | 0.005173   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128332 ave      128332 max      128332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128332
Ave neighs/atom = 64.166
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 = 312.457227245498, Press = -2.41111055788161
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -8417.2421     -8417.2421     -8496.4042     -8496.4042      306.36539      306.36539      23437.325      23437.325     -3293.964      -3293.964     
     21000  -8413.8136     -8413.8136     -8494.0528     -8494.0528      310.53392      310.53392      23410.398      23410.398     -1060.107      -1060.107     
Loop time of 27.8821 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.099 ns/day, 7.745 hours/ns, 35.865 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.8       | 27.8       | 27.8       |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014949   | 0.014949   | 0.014949   |   0.0 |  0.05
Output  | 4.5145e-05 | 4.5145e-05 | 4.5145e-05 |   0.0 |  0.00
Modify  | 0.061958   | 0.061958   | 0.061958   |   0.0 |  0.22
Other   |            | 0.005208   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128248 ave      128248 max      128248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128248
Ave neighs/atom = 64.124
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 = 312.498140606864, Press = 5.96568117857823
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -8413.8136     -8413.8136     -8494.0528     -8494.0528      310.53392      310.53392      23410.398      23410.398     -1060.107      -1060.107     
     22000  -8418.201      -8418.201      -8497.8224     -8497.8224      308.14318      308.14318      23366.02       23366.02       1429.6005      1429.6005    
Loop time of 27.7293 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.116 ns/day, 7.703 hours/ns, 36.063 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.647     | 27.647     | 27.647     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01504    | 0.01504    | 0.01504    |   0.0 |  0.05
Output  | 3.0417e-05 | 3.0417e-05 | 3.0417e-05 |   0.0 |  0.00
Modify  | 0.061872   | 0.061872   | 0.061872   |   0.0 |  0.22
Other   |            | 0.005181   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128388 ave      128388 max      128388 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128388
Ave neighs/atom = 64.194
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 = 312.519750404673, Press = 2.85650096590642
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -8418.201      -8418.201      -8497.8224     -8497.8224      308.14318      308.14318      23366.02       23366.02       1429.6005      1429.6005    
     23000  -8414.2487     -8414.2487     -8493.5522     -8493.5522      306.91282      306.91282      23379.913      23379.913      1135.3458      1135.3458    
Loop time of 27.7295 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.116 ns/day, 7.703 hours/ns, 36.063 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.647     | 27.647     | 27.647     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015074   | 0.015074   | 0.015074   |   0.0 |  0.05
Output  | 4.2479e-05 | 4.2479e-05 | 4.2479e-05 |   0.0 |  0.00
Modify  | 0.062273   | 0.062273   | 0.062273   |   0.0 |  0.22
Other   |            | 0.005192   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128348 ave      128348 max      128348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128348
Ave neighs/atom = 64.174
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 = 312.471703758291, Press = -0.246862946006692
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -8414.2487     -8414.2487     -8493.5522     -8493.5522      306.91282      306.91282      23379.913      23379.913      1135.3458      1135.3458    
     24000  -8416.9673     -8416.9673     -8497.6407     -8497.6407      312.21442      312.21442      23392.456      23392.456     -273.73219     -273.73219    
Loop time of 27.7808 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.110 ns/day, 7.717 hours/ns, 35.996 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.699     | 27.699     | 27.699     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015015   | 0.015015   | 0.015015   |   0.0 |  0.05
Output  | 3.1299e-05 | 3.1299e-05 | 3.1299e-05 |   0.0 |  0.00
Modify  | 0.061893   | 0.061893   | 0.061893   |   0.0 |  0.22
Other   |            | 0.005188   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128378 ave      128378 max      128378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128378
Ave neighs/atom = 64.189
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 = 312.452025118595, Press = -0.634798010819042
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -8416.9673     -8416.9673     -8497.6407     -8497.6407      312.21442      312.21442      23392.456      23392.456     -273.73219     -273.73219    
     25000  -8411.4821     -8411.4821     -8491.9434     -8491.9434      311.39368      311.39368      23424.839      23424.839     -1605.3547     -1605.3547    
Loop time of 27.8019 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.108 ns/day, 7.723 hours/ns, 35.969 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.72      | 27.72      | 27.72      |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014979   | 0.014979   | 0.014979   |   0.0 |  0.05
Output  | 4.286e-05  | 4.286e-05  | 4.286e-05  |   0.0 |  0.00
Modify  | 0.061813   | 0.061813   | 0.061813   |   0.0 |  0.22
Other   |            | 0.005203   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128326 ave      128326 max      128326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128326
Ave neighs/atom = 64.163
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 = 312.575285546482, Press = 1.45142270333462
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -8411.4821     -8411.4821     -8491.9434     -8491.9434      311.39368      311.39368      23424.839      23424.839     -1605.3547     -1605.3547    
     26000  -8416.418      -8416.418      -8497.9428     -8497.9428      315.50929      315.50929      23379.5        23379.5        639.3075       639.3075     
Loop time of 27.7688 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.111 ns/day, 7.714 hours/ns, 36.012 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.687     | 27.687     | 27.687     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014949   | 0.014949   | 0.014949   |   0.0 |  0.05
Output  | 3.0056e-05 | 3.0056e-05 | 3.0056e-05 |   0.0 |  0.00
Modify  | 0.061832   | 0.061832   | 0.061832   |   0.0 |  0.22
Other   |            | 0.005182   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128346 ave      128346 max      128346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128346
Ave neighs/atom = 64.173
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 = 312.743816766817, Press = 5.95132339411209
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -8416.418      -8416.418      -8497.9428     -8497.9428      315.50929      315.50929      23379.5        23379.5        639.3075       639.3075     
     27000  -8410.0466     -8410.0466     -8493.5741     -8493.5741      323.26011      323.26011      23361.367      23361.367      2625.8928      2625.8928    
Loop time of 27.7421 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.114 ns/day, 7.706 hours/ns, 36.046 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.66      | 27.66      | 27.66      |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014985   | 0.014985   | 0.014985   |   0.0 |  0.05
Output  | 4.251e-05  | 4.251e-05  | 4.251e-05  |   0.0 |  0.00
Modify  | 0.061897   | 0.061897   | 0.061897   |   0.0 |  0.22
Other   |            | 0.005198   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128334 ave      128334 max      128334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128334
Ave neighs/atom = 64.167
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 = 312.810966742849, Press = 0.794923257569587
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -8410.0466     -8410.0466     -8493.5741     -8493.5741      323.26011      323.26011      23361.367      23361.367      2625.8928      2625.8928    
     28000  -8416.61       -8416.61       -8496.1765     -8496.1765      307.93052      307.93052      23391.534      23391.534     -88.667243     -88.667243    
Loop time of 27.7899 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.109 ns/day, 7.719 hours/ns, 35.984 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.708     | 27.708     | 27.708     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015011   | 0.015011   | 0.015011   |   0.0 |  0.05
Output  | 2.9826e-05 | 2.9826e-05 | 2.9826e-05 |   0.0 |  0.00
Modify  | 0.061838   | 0.061838   | 0.061838   |   0.0 |  0.22
Other   |            | 0.005167   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128426 ave      128426 max      128426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128426
Ave neighs/atom = 64.213
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 = 312.899263465149, Press = -1.16840178614621
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     28000  -8416.61       -8416.61       -8496.1765     -8496.1765      307.93052      307.93052      23391.534      23391.534     -88.667243     -88.667243    
     29000  -8413.8763     -8413.8763     -8493.4589     -8493.4589      307.99258      307.99258      23416.786      23416.786     -1486.143      -1486.143     
Loop time of 27.8504 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.102 ns/day, 7.736 hours/ns, 35.906 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.768     | 27.768     | 27.768     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014956   | 0.014956   | 0.014956   |   0.0 |  0.05
Output  | 3.741e-05  | 3.741e-05  | 3.741e-05  |   0.0 |  0.00
Modify  | 0.062005   | 0.062005   | 0.062005   |   0.0 |  0.22
Other   |            | 0.005185   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128328 ave      128328 max      128328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128328
Ave neighs/atom = 64.164
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 = 312.97102326832, Press = 1.02364714065764
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     29000  -8413.8763     -8413.8763     -8493.4589     -8493.4589      307.99258      307.99258      23416.786      23416.786     -1486.143      -1486.143     
     30000  -8415.1476     -8415.1476     -8496.5308     -8496.5308      314.96159      314.96159      23395.809      23395.809     -217.85617     -217.85617    
Loop time of 27.9211 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.094 ns/day, 7.756 hours/ns, 35.815 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.839     | 27.839     | 27.839     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015023   | 0.015023   | 0.015023   |   0.0 |  0.05
Output  | 2.8473e-05 | 2.8473e-05 | 2.8473e-05 |   0.0 |  0.00
Modify  | 0.06201    | 0.06201    | 0.06201    |   0.0 |  0.22
Other   |            | 0.005205   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128334 ave      128334 max      128334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128334
Ave neighs/atom = 64.167
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 = 312.965455359292, Press = 2.95834485856268
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     30000  -8415.1476     -8415.1476     -8496.5308     -8496.5308      314.96159      314.96159      23395.809      23395.809     -217.85617     -217.85617    
     31000  -8416.1281     -8416.1281     -8496.2961     -8496.2961      310.25843      310.25843      23333.903      23333.903      4032.7744      4032.7744    
Loop time of 27.9633 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.090 ns/day, 7.768 hours/ns, 35.761 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.881     | 27.881     | 27.881     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015094   | 0.015094   | 0.015094   |   0.0 |  0.05
Output  | 3.0137e-05 | 3.0137e-05 | 3.0137e-05 |   0.0 |  0.00
Modify  | 0.062205   | 0.062205   | 0.062205   |   0.0 |  0.22
Other   |            | 0.005194   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128324 ave      128324 max      128324 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128324
Ave neighs/atom = 64.162
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 = 313.009870079333, Press = 1.5291100715607
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     31000  -8416.1281     -8416.1281     -8496.2961     -8496.2961      310.25843      310.25843      23333.903      23333.903      4032.7744      4032.7744    
     32000  -8413.1375     -8413.1375     -8493.8331     -8493.8331      312.30054      312.30054      23387.591      23387.591      719.16795      719.16795    
Loop time of 27.9895 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.087 ns/day, 7.775 hours/ns, 35.728 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.907     | 27.907     | 27.907     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015096   | 0.015096   | 0.015096   |   0.0 |  0.05
Output  | 4.4564e-05 | 4.4564e-05 | 4.4564e-05 |   0.0 |  0.00
Modify  | 0.062244   | 0.062244   | 0.062244   |   0.0 |  0.22
Other   |            | 0.005222   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128444 ave      128444 max      128444 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128444
Ave neighs/atom = 64.222
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 = 313.028564029337, Press = -3.15842793509052
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     32000  -8413.1375     -8413.1375     -8493.8331     -8493.8331      312.30054      312.30054      23387.591      23387.591      719.16795      719.16795    
     33000  -8414.9337     -8414.9337     -8495.2359     -8495.2359      310.77769      310.77769      23425.733      23425.733     -2160.4962     -2160.4962    
Loop time of 28.0607 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.079 ns/day, 7.795 hours/ns, 35.637 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.978     | 27.978     | 27.978     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015028   | 0.015028   | 0.015028   |   0.0 |  0.05
Output  | 2.9295e-05 | 2.9295e-05 | 2.9295e-05 |   0.0 |  0.00
Modify  | 0.062334   | 0.062334   | 0.062334   |   0.0 |  0.22
Other   |            | 0.005211   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128352 ave      128352 max      128352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128352
Ave neighs/atom = 64.176
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.056533311235, Press = 0.252453734752246
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     33000  -8414.9337     -8414.9337     -8495.2359     -8495.2359      310.77769      310.77769      23425.733      23425.733     -2160.4962     -2160.4962    
     34000  -8416.3984     -8416.3984     -8497.5438     -8497.5438      314.04126      314.04126      23397.615      23397.615     -622.75673     -622.75673    
Loop time of 28.1279 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.072 ns/day, 7.813 hours/ns, 35.552 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.045     | 28.045     | 28.045     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015082   | 0.015082   | 0.015082   |   0.0 |  0.05
Output  | 4.3422e-05 | 4.3422e-05 | 4.3422e-05 |   0.0 |  0.00
Modify  | 0.062475   | 0.062475   | 0.062475   |   0.0 |  0.22
Other   |            | 0.005247   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128314 ave      128314 max      128314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128314
Ave neighs/atom = 64.157
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 = 313.096132590269, Press = 2.02109389089463
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     34000  -8416.3984     -8416.3984     -8497.5438     -8497.5438      314.04126      314.04126      23397.615      23397.615     -622.75673     -622.75673    
     35000  -8411.7335     -8411.7335     -8495.2282     -8495.2282      323.13321      323.13321      23374.092      23374.092      1490.2598      1490.2598    
Loop time of 28.0708 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.078 ns/day, 7.797 hours/ns, 35.624 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.988     | 27.988     | 27.988     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0151     | 0.0151     | 0.0151     |   0.0 |  0.05
Output  | 2.9545e-05 | 2.9545e-05 | 2.9545e-05 |   0.0 |  0.00
Modify  | 0.062484   | 0.062484   | 0.062484   |   0.0 |  0.22
Other   |            | 0.005234   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128314 ave      128314 max      128314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128314
Ave neighs/atom = 64.157
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 = 313.137288341223, Press = 1.33676109742233
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     35000  -8411.7335     -8411.7335     -8495.2282     -8495.2282      323.13321      323.13321      23374.092      23374.092      1490.2598      1490.2598    
     36000  -8415.4325     -8415.4325     -8496.9006     -8496.9006      315.28987      315.28987      23380.192      23380.192      727.61079      727.61079    
Loop time of 28.0115 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.084 ns/day, 7.781 hours/ns, 35.700 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.928     | 27.928     | 27.928     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015228   | 0.015228   | 0.015228   |   0.0 |  0.05
Output  | 4.4474e-05 | 4.4474e-05 | 4.4474e-05 |   0.0 |  0.00
Modify  | 0.062737   | 0.062737   | 0.062737   |   0.0 |  0.22
Other   |            | 0.005247   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128342 ave      128342 max      128342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128342
Ave neighs/atom = 64.171
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 = 313.189958114323, Press = -1.34216057845555
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     36000  -8415.4325     -8415.4325     -8496.9006     -8496.9006      315.28987      315.28987      23380.192      23380.192      727.61079      727.61079    
     37000  -8411.6366     -8411.6366     -8493.13       -8493.13        315.3881       315.3881       23477.003      23477.003     -5308.2329     -5308.2329    
Loop time of 28.1136 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.073 ns/day, 7.809 hours/ns, 35.570 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.031     | 28.031     | 28.031     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015037   | 0.015037   | 0.015037   |   0.0 |  0.05
Output  | 2.9566e-05 | 2.9566e-05 | 2.9566e-05 |   0.0 |  0.00
Modify  | 0.06234    | 0.06234    | 0.06234    |   0.0 |  0.22
Other   |            | 0.005203   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128340 ave      128340 max      128340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128340
Ave neighs/atom = 64.17
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 = 313.282895389034, Press = -1.37782492956488
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     37000  -8411.6366     -8411.6366     -8493.13       -8493.13        315.3881       315.3881       23477.003      23477.003     -5308.2329     -5308.2329    
     38000  -8415.8937     -8415.8937     -8497.6727     -8497.6727      316.49307      316.49307      23409.136      23409.136     -1374.975      -1374.975     
Loop time of 27.8333 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.104 ns/day, 7.731 hours/ns, 35.928 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.751     | 27.751     | 27.751     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015062   | 0.015062   | 0.015062   |   0.0 |  0.05
Output  | 4.3441e-05 | 4.3441e-05 | 4.3441e-05 |   0.0 |  0.00
Modify  | 0.062306   | 0.062306   | 0.062306   |   0.0 |  0.22
Other   |            | 0.005236   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128292 ave      128292 max      128292 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128292
Ave neighs/atom = 64.146
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 = 313.278045232459, Press = 3.19079604907336
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     38000  -8415.8937     -8415.8937     -8497.6727     -8497.6727      316.49307      316.49307      23409.136      23409.136     -1374.975      -1374.975     
     39000  -8414.6619     -8414.6619     -8495.8885     -8495.8885      314.355        314.355        23363.303      23363.303      2015.7566      2015.7566    
Loop time of 27.9996 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.086 ns/day, 7.778 hours/ns, 35.715 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.917     | 27.917     | 27.917     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015231   | 0.015231   | 0.015231   |   0.0 |  0.05
Output  | 3.0067e-05 | 3.0067e-05 | 3.0067e-05 |   0.0 |  0.00
Modify  | 0.062088   | 0.062088   | 0.062088   |   0.0 |  0.22
Other   |            | 0.005189   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128342 ave      128342 max      128342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128342
Ave neighs/atom = 64.171
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 = 313.299124593153, Press = 1.51138777171843
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     39000  -8414.6619     -8414.6619     -8495.8885     -8495.8885      314.355        314.355        23363.303      23363.303      2015.7566      2015.7566    
     40000  -8410.7904     -8410.7904     -8492.8013     -8492.8013      317.39085      317.39085      23384.458      23384.458      1013.332       1013.332     
Loop time of 27.8918 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.098 ns/day, 7.748 hours/ns, 35.853 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.81      | 27.81      | 27.81      |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015004   | 0.015004   | 0.015004   |   0.0 |  0.05
Output  | 4.3722e-05 | 4.3722e-05 | 4.3722e-05 |   0.0 |  0.00
Modify  | 0.061981   | 0.061981   | 0.061981   |   0.0 |  0.22
Other   |            | 0.005197   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4115 ave        4115 max        4115 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:       128394 ave      128394 max      128394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128394
Ave neighs/atom = 64.197
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
23392.6651760823

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0