# 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 5.4223007559776315*${_u_distance}
variable latticeconst_converted equal 5.4223007559776315*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.42230075597763
Lattice spacing in x,y,z = 5.4223008 5.4223008 5.4223008
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (54.223008 54.223008 54.223008)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  using lattice units in orthogonal box = (0 0 0) to (54.223008 54.223008 54.223008)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

kim_interactions Si

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

kim interactions Si
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_CuiGaoCui_2012_LiSi__MO_557492625287_002
pair_coeff * * Si
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 159422.937867836    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 159422.937867836/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 159422.937867836/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 159422.937867836/(1*1*${_u_distance})
variable      V0_metal equal 159422.937867836/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 159422.937867836*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 159422.937867836 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_557492625287_002#item-citation

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

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -36706.3       -36706.3       -37030.082     -37030.082      313.15         313.15         159422.94      159422.94      2169.2963      2169.2963    
      1000  -36352.793     -36352.793     -36706.299     -36706.299      341.89807      341.89807      160610.41      160610.41      303.96895      303.96895    
Loop time of 288.019 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.300 ns/day, 80.005 hours/ns, 3.472 timesteps/s
53.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 287.31     | 287.31     | 287.31     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053663   | 0.053663   | 0.053663   |   0.0 |  0.02
Output  | 0.00014836 | 0.00014836 | 0.00014836 |   0.0 |  0.00
Modify  | 0.55285    | 0.55285    | 0.55285    |   0.0 |  0.19
Other   |            | 0.1036     |            |       |  0.04

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 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:       560000 ave      560000 max      560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 70
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.136 | 8.136 | 8.136 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -36352.793     -36352.793     -36706.299     -36706.299      341.89807      341.89807      160610.41      160610.41      303.96895      303.96895    
      2000  -36387.702     -36387.702     -36706.941     -36706.941      308.75595      308.75595      160643.13      160643.13      99.465575      99.465575    
Loop time of 289.763 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.298 ns/day, 80.490 hours/ns, 3.451 timesteps/s
57.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 289.09     | 289.09     | 289.09     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048923   | 0.048923   | 0.048923   |   0.0 |  0.02
Output  | 0.00011134 | 0.00011134 | 0.00011134 |   0.0 |  0.00
Modify  | 0.5427     | 0.5427     | 0.5427     |   0.0 |  0.19
Other   |            | 0.08233    |            |       |  0.03

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7654 ave        7654 max        7654 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:       552342 ave      552342 max      552342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552342
Ave neighs/atom = 69.04275
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.137 | 8.137 | 8.137 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -36387.702     -36387.702     -36706.941     -36706.941      308.75595      308.75595      160643.13      160643.13      99.465575      99.465575    
      3000  -36370.032     -36370.032     -36699.962     -36699.962      319.09607      319.09607      160711.44      160711.44     -147.39365     -147.39365    
Loop time of 319.79 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.270 ns/day, 88.830 hours/ns, 3.127 timesteps/s
52.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 319.18     | 319.18     | 319.18     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08117    | 0.08117    | 0.08117    |   0.0 |  0.03
Output  | 0.0001077  | 0.0001077  | 0.0001077  |   0.0 |  0.00
Modify  | 0.48355    | 0.48355    | 0.48355    |   0.0 |  0.15
Other   |            | 0.04521    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7777 ave        7777 max        7777 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:       552320 ave      552320 max      552320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552320
Ave neighs/atom = 69.04
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.136 | 8.136 | 8.136 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -36370.032     -36370.032     -36699.962     -36699.962      319.09607      319.09607      160711.44      160711.44     -147.39365     -147.39365    
      4000  -36380.107     -36380.107     -36694.253     -36694.253      303.83057      303.83057      160680.4       160680.4      -116.84918     -116.84918    
Loop time of 365.115 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.237 ns/day, 101.421 hours/ns, 2.739 timesteps/s
46.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 364.18     | 364.18     | 364.18     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1053     | 0.1053     | 0.1053     |   0.0 |  0.03
Output  | 0.00011291 | 0.00011291 | 0.00011291 |   0.0 |  0.00
Modify  | 0.65524    | 0.65524    | 0.65524    |   0.0 |  0.18
Other   |            | 0.1715     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7660 ave        7660 max        7660 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:       551778 ave      551778 max      551778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551778
Ave neighs/atom = 68.97225
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.137 | 8.137 | 8.137 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -36380.107     -36380.107     -36694.253     -36694.253      303.83057      303.83057      160680.4       160680.4      -116.84918     -116.84918    
      5000  -36377.505     -36377.505     -36705.591     -36705.591      317.31238      317.31238      160598.65      160598.65      316.42243      316.42243    
Loop time of 255.611 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.338 ns/day, 71.003 hours/ns, 3.912 timesteps/s
65.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 255.12     | 255.12     | 255.12     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051552   | 0.051552   | 0.051552   |   0.0 |  0.02
Output  | 8.4559e-05 | 8.4559e-05 | 8.4559e-05 |   0.0 |  0.00
Modify  | 0.39103    | 0.39103    | 0.39103    |   0.0 |  0.15
Other   |            | 0.05091    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7735 ave        7735 max        7735 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:       551212 ave      551212 max      551212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551212
Ave neighs/atom = 68.9015
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 = 313.137313608273, Press = 265.001880469998
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.137 | 8.137 | 8.137 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -36377.505     -36377.505     -36705.591     -36705.591      317.31238      317.31238      160598.65      160598.65      316.42243      316.42243    
      6000  -36373.593     -36373.593     -36693.613     -36693.613      309.51144      309.51144      160479.06      160479.06      1095.2778      1095.2778    
Loop time of 239.058 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.361 ns/day, 66.405 hours/ns, 4.183 timesteps/s
71.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 238.6      | 238.6      | 238.6      |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037001   | 0.037001   | 0.037001   |   0.0 |  0.02
Output  | 0.000101   | 0.000101   | 0.000101   |   0.0 |  0.00
Modify  | 0.37408    | 0.37408    | 0.37408    |   0.0 |  0.16
Other   |            | 0.04677    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7760 ave        7760 max        7760 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:       552320 ave      552320 max      552320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552320
Ave neighs/atom = 69.04
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 = 312.667319910481, Press = 17.0023075884386
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.139 | 8.139 | 8.139 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -36373.593     -36373.593     -36693.613     -36693.613      309.51144      309.51144      160479.06      160479.06      1095.2778      1095.2778    
      7000  -36380.37      -36380.37      -36702.746     -36702.746      311.79         311.79         160547.49      160547.49      816.02313      816.02313    
Loop time of 259.64 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.333 ns/day, 72.122 hours/ns, 3.851 timesteps/s
65.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 259.01     | 259.01     | 259.01     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069977   | 0.069977   | 0.069977   |   0.0 |  0.03
Output  | 8.1012e-05 | 8.1012e-05 | 8.1012e-05 |   0.0 |  0.00
Modify  | 0.47857    | 0.47857    | 0.47857    |   0.0 |  0.18
Other   |            | 0.08404    |            |       |  0.03

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7760 ave        7760 max        7760 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:       552002 ave      552002 max      552002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552002
Ave neighs/atom = 69.00025
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 = 313.011291886222, Press = -2.67689184718505
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.139 | 8.139 | 8.139 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -36380.37      -36380.37      -36702.746     -36702.746      311.79         311.79         160547.49      160547.49      816.02313      816.02313    
      8000  -36371.146     -36371.146     -36696.018     -36696.018      314.20477      314.20477      160694.32      160694.32     -139.23188     -139.23188    
Loop time of 226.518 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.381 ns/day, 62.922 hours/ns, 4.415 timesteps/s
79.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 226.11     | 226.11     | 226.11     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03662    | 0.03662    | 0.03662    |   0.0 |  0.02
Output  | 9.4588e-05 | 9.4588e-05 | 9.4588e-05 |   0.0 |  0.00
Modify  | 0.33737    | 0.33737    | 0.33737    |   0.0 |  0.15
Other   |            | 0.02985    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7703 ave        7703 max        7703 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:       552796 ave      552796 max      552796 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552796
Ave neighs/atom = 69.0995
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 = 313.015176868967, Press = -2.28817901647765
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.139 | 8.139 | 8.139 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -36371.146     -36371.146     -36696.018     -36696.018      314.20477      314.20477      160694.32      160694.32     -139.23188     -139.23188    
      9000  -36379.943     -36379.943     -36704.171     -36704.171      313.5809       313.5809       160703.45      160703.45     -163.36022     -163.36022    
Loop time of 212.142 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.407 ns/day, 58.928 hours/ns, 4.714 timesteps/s
87.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 211.69     | 211.69     | 211.69     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069474   | 0.069474   | 0.069474   |   0.0 |  0.03
Output  | 9.071e-05  | 9.071e-05  | 9.071e-05  |   0.0 |  0.00
Modify  | 0.3554     | 0.3554     | 0.3554     |   0.0 |  0.17
Other   |            | 0.02908    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7732 ave        7732 max        7732 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:       551494 ave      551494 max      551494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551494
Ave neighs/atom = 68.93675
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 = 313.063370086755, Press = -0.459104343791909
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.139 | 8.139 | 8.139 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -36379.943     -36379.943     -36704.171     -36704.171      313.5809       313.5809       160703.45      160703.45     -163.36022     -163.36022    
     10000  -36372.318     -36372.318     -36701.885     -36701.885      318.74553      318.74553      160756.25      160756.25     -419.13278     -419.13278    
Loop time of 202.532 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.427 ns/day, 56.259 hours/ns, 4.937 timesteps/s
92.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 202.15     | 202.15     | 202.15     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038903   | 0.038903   | 0.038903   |   0.0 |  0.02
Output  | 9.3606e-05 | 9.3606e-05 | 9.3606e-05 |   0.0 |  0.00
Modify  | 0.31325    | 0.31325    | 0.31325    |   0.0 |  0.15
Other   |            | 0.03011    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7757 ave        7757 max        7757 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:       552188 ave      552188 max      552188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552188
Ave neighs/atom = 69.0235
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 = 313.119599690612, Press = 1.76527171790275
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.138 | 8.138 | 8.138 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -36372.318     -36372.318     -36701.885     -36701.885      318.74553      318.74553      160756.25      160756.25     -419.13278     -419.13278    
     11000  -36377.184     -36377.184     -36700.357     -36700.357      312.56096      312.56096      160762.02      160762.02     -619.87054     -619.87054    
Loop time of 193.237 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.447 ns/day, 53.677 hours/ns, 5.175 timesteps/s
96.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 192.86     | 192.86     | 192.86     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03813    | 0.03813    | 0.03813    |   0.0 |  0.02
Output  | 8.9899e-05 | 8.9899e-05 | 8.9899e-05 |   0.0 |  0.00
Modify  | 0.29154    | 0.29154    | 0.29154    |   0.0 |  0.15
Other   |            | 0.04324    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7639 ave        7639 max        7639 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:       552184 ave      552184 max      552184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552184
Ave neighs/atom = 69.023
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 = 313.222270191261, Press = 3.90732285919489
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.139 | 8.139 | 8.139 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -36377.184     -36377.184     -36700.357     -36700.357      312.56096      312.56096      160762.02      160762.02     -619.87054     -619.87054    
     12000  -36380.199     -36380.199     -36702.843     -36702.843      312.04893      312.04893      160587.95      160587.95      442.62876      442.62876    
Loop time of 185.24 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.466 ns/day, 51.456 hours/ns, 5.398 timesteps/s
96.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 184.89     | 184.89     | 184.89     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036091   | 0.036091   | 0.036091   |   0.0 |  0.02
Output  | 7.7435e-05 | 7.7435e-05 | 7.7435e-05 |   0.0 |  0.00
Modify  | 0.28061    | 0.28061    | 0.28061    |   0.0 |  0.15
Other   |            | 0.02855    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7768 ave        7768 max        7768 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:       551570 ave      551570 max      551570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551570
Ave neighs/atom = 68.94625
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 = 313.378830755406, Press = 7.99374115014654
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.139 | 8.139 | 8.139 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -36380.199     -36380.199     -36702.843     -36702.843      312.04893      312.04893      160587.95      160587.95      442.62876      442.62876    
     13000  -36373.433     -36373.433     -36701.239     -36701.239      317.04241      317.04241      160519.89      160519.89      951.32679      951.32679    
Loop time of 167.102 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.517 ns/day, 46.417 hours/ns, 5.984 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 166.78     | 166.78     | 166.78     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034297   | 0.034297   | 0.034297   |   0.0 |  0.02
Output  | 8.1383e-05 | 8.1383e-05 | 8.1383e-05 |   0.0 |  0.00
Modify  | 0.25985    | 0.25985    | 0.25985    |   0.0 |  0.16
Other   |            | 0.02696    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7698 ave        7698 max        7698 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:       552178 ave      552178 max      552178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552178
Ave neighs/atom = 69.02225
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 = 313.298380965642, Press = 2.76478886755311
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.139 | 8.139 | 8.139 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -36373.433     -36373.433     -36701.239     -36701.239      317.04241      317.04241      160519.89      160519.89      951.32679      951.32679    
     14000  -36377.721     -36377.721     -36704.522     -36704.522      316.06973      316.06973      160545.67      160545.67      808.69908      808.69908    
Loop time of 166.929 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.518 ns/day, 46.369 hours/ns, 5.991 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 166.61     | 166.61     | 166.61     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033497   | 0.033497   | 0.033497   |   0.0 |  0.02
Output  | 8.2725e-05 | 8.2725e-05 | 8.2725e-05 |   0.0 |  0.00
Modify  | 0.25864    | 0.25864    | 0.25864    |   0.0 |  0.15
Other   |            | 0.02592    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7751 ave        7751 max        7751 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:       552414 ave      552414 max      552414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552414
Ave neighs/atom = 69.05175
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 = 313.391127419949, Press = -0.334914136757135
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.139 | 8.139 | 8.139 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -36377.721     -36377.721     -36704.522     -36704.522      316.06973      316.06973      160545.67      160545.67      808.69908      808.69908    
     15000  -36369.846     -36369.846     -36694.397     -36694.397      313.89375      313.89375      160686.55      160686.55      25.378972      25.378972    
Loop time of 167.097 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.517 ns/day, 46.416 hours/ns, 5.985 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    | 166.78     | 166.78     | 166.78     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032091   | 0.032091   | 0.032091   |   0.0 |  0.02
Output  | 7.964e-05  | 7.964e-05  | 7.964e-05  |   0.0 |  0.00
Modify  | 0.25645    | 0.25645    | 0.25645    |   0.0 |  0.15
Other   |            | 0.02483    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7675 ave        7675 max        7675 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:       552570 ave      552570 max      552570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552570
Ave neighs/atom = 69.07125
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 = 313.389131615239, Press = -0.63869481391076
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.139 | 8.139 | 8.139 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -36369.846     -36369.846     -36694.397     -36694.397      313.89375      313.89375      160686.55      160686.55      25.378972      25.378972    
     16000  -36377.159     -36377.159     -36705.441     -36705.441      317.50143      317.50143      160726.07      160726.07     -318.02555     -318.02555    
Loop time of 166.69 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.518 ns/day, 46.303 hours/ns, 5.999 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 166.38     | 166.38     | 166.38     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031772   | 0.031772   | 0.031772   |   0.0 |  0.02
Output  | 8.0331e-05 | 8.0331e-05 | 8.0331e-05 |   0.0 |  0.00
Modify  | 0.25363    | 0.25363    | 0.25363    |   0.0 |  0.15
Other   |            | 0.02333    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7700 ave        7700 max        7700 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:       551522 ave      551522 max      551522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551522
Ave neighs/atom = 68.94025
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 = 313.398834291548, Press = 0.376711429429909
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.138 | 8.138 | 8.138 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -36377.159     -36377.159     -36705.441     -36705.441      317.50143      317.50143      160726.07      160726.07     -318.02555     -318.02555    
     17000  -36381.165     -36381.165     -36703.38      -36703.38       311.63473      311.63473      160737         160737        -423.20787     -423.20787    
Loop time of 166.739 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.518 ns/day, 46.316 hours/ns, 5.997 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    | 166.42     | 166.42     | 166.42     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033813   | 0.033813   | 0.033813   |   0.0 |  0.02
Output  | 9.062e-05  | 9.062e-05  | 9.062e-05  |   0.0 |  0.00
Modify  | 0.25875    | 0.25875    | 0.25875    |   0.0 |  0.16
Other   |            | 0.02522    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7640 ave        7640 max        7640 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:       552030 ave      552030 max      552030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552030
Ave neighs/atom = 69.00375
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 = 313.334689671237, Press = 0.606092795018787
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.139 | 8.139 | 8.139 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -36381.165     -36381.165     -36703.38      -36703.38       311.63473      311.63473      160737         160737        -423.20787     -423.20787    
     18000  -36372.868     -36372.868     -36695.971     -36695.971      312.49302      312.49302      160692.65      160692.65     -63.018924     -63.018924    
Loop time of 166.952 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.518 ns/day, 46.375 hours/ns, 5.990 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    | 166.64     | 166.64     | 166.64     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032086   | 0.032086   | 0.032086   |   0.0 |  0.02
Output  | 8.6051e-05 | 8.6051e-05 | 8.6051e-05 |   0.0 |  0.00
Modify  | 0.25618    | 0.25618    | 0.25618    |   0.0 |  0.15
Other   |            | 0.02457    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7678 ave        7678 max        7678 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:       552052 ave      552052 max      552052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552052
Ave neighs/atom = 69.0065
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.210987449452, Press = 1.40823659379678
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.138 | 8.138 | 8.138 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -36372.868     -36372.868     -36695.971     -36695.971      312.49302      312.49302      160692.65      160692.65     -63.018924     -63.018924    
     19000  -36383.783     -36383.783     -36704.395     -36704.395      310.0841       310.0841       160643.8       160643.8       14.343706      14.343706    
Loop time of 166.614 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.519 ns/day, 46.282 hours/ns, 6.002 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    | 166.31     | 166.31     | 166.31     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031111   | 0.031111   | 0.031111   |   0.0 |  0.02
Output  | 8.2144e-05 | 8.2144e-05 | 8.2144e-05 |   0.0 |  0.00
Modify  | 0.25338    | 0.25338    | 0.25338    |   0.0 |  0.15
Other   |            | 0.02372    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7627 ave        7627 max        7627 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:       551538 ave      551538 max      551538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551538
Ave neighs/atom = 68.94225
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 = 313.170149750214, Press = 1.04641829418567
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.138 | 8.138 | 8.138 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -36383.783     -36383.783     -36704.395     -36704.395      310.0841       310.0841       160643.8       160643.8       14.343706      14.343706    
     20000  -36376.039     -36376.039     -36698.61      -36698.61       311.97898      311.97898      160672.21      160672.21     -51.727521     -51.727521    
Loop time of 166.539 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.519 ns/day, 46.261 hours/ns, 6.005 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 166.23     | 166.23     | 166.23     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031483   | 0.031483   | 0.031483   |   0.0 |  0.02
Output  | 7.9509e-05 | 7.9509e-05 | 7.9509e-05 |   0.0 |  0.00
Modify  | 0.25328    | 0.25328    | 0.25328    |   0.0 |  0.15
Other   |            | 0.02397    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7658 ave        7658 max        7658 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:       552172 ave      552172 max      552172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552172
Ave neighs/atom = 69.0215
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 = 313.10686222544, Press = 0.792875518120976
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.139 | 8.139 | 8.139 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -36376.039     -36376.039     -36698.61      -36698.61       311.97898      311.97898      160672.21      160672.21     -51.727521     -51.727521    
     21000  -36385.23      -36385.23      -36705.436     -36705.436      309.69092      309.69092      160651.67      160651.67      7.9538976      7.9538976    
Loop time of 166.853 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.518 ns/day, 46.348 hours/ns, 5.993 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 166.54     | 166.54     | 166.54     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031432   | 0.031432   | 0.031432   |   0.0 |  0.02
Output  | 7.1825e-05 | 7.1825e-05 | 7.1825e-05 |   0.0 |  0.00
Modify  | 0.25372    | 0.25372    | 0.25372    |   0.0 |  0.15
Other   |            | 0.02363    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7676 ave        7676 max        7676 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:       551744 ave      551744 max      551744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551744
Ave neighs/atom = 68.968
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.039231873122, Press = 0.70474556642903
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.138 | 8.138 | 8.138 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -36385.23      -36385.23      -36705.436     -36705.436      309.69092      309.69092      160651.67      160651.67      7.9538976      7.9538976    
     22000  -36376.915     -36376.915     -36700.38      -36700.38       312.84342      312.84342      160681.71      160681.71     -73.658183     -73.658183    
Loop time of 167.21 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.517 ns/day, 46.447 hours/ns, 5.980 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 166.9      | 166.9      | 166.9      |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031256   | 0.031256   | 0.031256   |   0.0 |  0.02
Output  | 0.00011967 | 0.00011967 | 0.00011967 |   0.0 |  0.00
Modify  | 0.25456    | 0.25456    | 0.25456    |   0.0 |  0.15
Other   |            | 0.02424    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7673 ave        7673 max        7673 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:       552296 ave      552296 max      552296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552296
Ave neighs/atom = 69.037
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 = 313.087836377678, Press = 0.576909383139601
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.138 | 8.138 | 8.138 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -36376.915     -36376.915     -36700.38      -36700.38       312.84342      312.84342      160681.71      160681.71     -73.658183     -73.658183    
     23000  -36366.407     -36366.407     -36695.735     -36695.735      318.51347      318.51347      160722.75      160722.75     -196.69034     -196.69034    
Loop time of 166.445 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.519 ns/day, 46.235 hours/ns, 6.008 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    | 166.14     | 166.14     | 166.14     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030961   | 0.030961   | 0.030961   |   0.0 |  0.02
Output  | 0.00012171 | 0.00012171 | 0.00012171 |   0.0 |  0.00
Modify  | 0.24707    | 0.24707    | 0.24707    |   0.0 |  0.15
Other   |            | 0.02167    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7629 ave        7629 max        7629 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:       551912 ave      551912 max      551912 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551912
Ave neighs/atom = 68.989
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 = 313.125097697719, Press = 1.06196443644878
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.138 | 8.138 | 8.138 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -36366.407     -36366.407     -36695.735     -36695.735      318.51347      318.51347      160722.75      160722.75     -196.69034     -196.69034    
     24000  -36378.974     -36378.974     -36705.82      -36705.82       316.11328      316.11328      160581.34      160581.34      454.77675      454.77675    
Loop time of 165.401 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.522 ns/day, 45.945 hours/ns, 6.046 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    | 165.11     | 165.11     | 165.11     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030258   | 0.030258   | 0.030258   |   0.0 |  0.02
Output  | 8.2966e-05 | 8.2966e-05 | 8.2966e-05 |   0.0 |  0.00
Modify  | 0.24242    | 0.24242    | 0.24242    |   0.0 |  0.15
Other   |            | 0.02077    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7651 ave        7651 max        7651 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:       551724 ave      551724 max      551724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551724
Ave neighs/atom = 68.9655
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.202704044503, Press = 1.40260421166683
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.139 | 8.139 | 8.139 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -36378.974     -36378.974     -36705.82      -36705.82       316.11328      316.11328      160581.34      160581.34      454.77675      454.77675    
     25000  -36369.887     -36369.887     -36695.366     -36695.366      314.79087      314.79087      160528.82      160528.82      921.17219      921.17219    
Loop time of 165.233 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.523 ns/day, 45.898 hours/ns, 6.052 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 164.94     | 164.94     | 164.94     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030997   | 0.030997   | 0.030997   |   0.0 |  0.02
Output  | 7.4109e-05 | 7.4109e-05 | 7.4109e-05 |   0.0 |  0.00
Modify  | 0.24431    | 0.24431    | 0.24431    |   0.0 |  0.15
Other   |            | 0.02117    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7690 ave        7690 max        7690 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:       552436 ave      552436 max      552436 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552436
Ave neighs/atom = 69.0545
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 = 313.251483236581, Press = 0.739491945862047
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.138 | 8.138 | 8.138 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -36369.887     -36369.887     -36695.366     -36695.366      314.79087      314.79087      160528.82      160528.82      921.17219      921.17219    
     26000  -36374.742     -36374.742     -36698.055     -36698.055      312.69723      312.69723      160587.92      160587.92      630.29006      630.29006    
Loop time of 165.456 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.522 ns/day, 45.960 hours/ns, 6.044 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    | 165.16     | 165.16     | 165.16     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030668   | 0.030668   | 0.030668   |   0.0 |  0.02
Output  | 7.2446e-05 | 7.2446e-05 | 7.2446e-05 |   0.0 |  0.00
Modify  | 0.24349    | 0.24349    | 0.24349    |   0.0 |  0.15
Other   |            | 0.02127    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7627 ave        7627 max        7627 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:       552020 ave      552020 max      552020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552020
Ave neighs/atom = 69.0025
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 = 313.233261163726, Press = -0.419704800127073
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.139 | 8.139 | 8.139 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -36374.742     -36374.742     -36698.055     -36698.055      312.69723      312.69723      160587.92      160587.92      630.29006      630.29006    
     27000  -36374.172     -36374.172     -36702.54      -36702.54       317.58604      317.58604      160698.22      160698.22     -115.28716     -115.28716    
Loop time of 165.537 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.522 ns/day, 45.983 hours/ns, 6.041 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 165.24     | 165.24     | 165.24     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031192   | 0.031192   | 0.031192   |   0.0 |  0.02
Output  | 7.4349e-05 | 7.4349e-05 | 7.4349e-05 |   0.0 |  0.00
Modify  | 0.24586    | 0.24586    | 0.24586    |   0.0 |  0.15
Other   |            | 0.02183    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7716 ave        7716 max        7716 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:       552320 ave      552320 max      552320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552320
Ave neighs/atom = 69.04
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
160670.618184475

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0