# 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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  -36726.979     -36726.979     -37030.082     -37030.082      293.15         293.15         159422.94      159422.94      2030.7489      2030.7489    
      1000  -36396.402     -36396.402     -36733.026     -36733.026      325.57019      325.57019      160494.11      160494.11      350.00147      350.00147    
Loop time of 256.6 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.337 ns/day, 71.278 hours/ns, 3.897 timesteps/s
59.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 255.89     | 255.89     | 255.89     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086466   | 0.086466   | 0.086466   |   0.0 |  0.03
Output  | 0.00012527 | 0.00012527 | 0.00012527 |   0.0 |  0.00
Modify  | 0.50187    | 0.50187    | 0.50187    |   0.0 |  0.20
Other   |            | 0.1241     |            |       |  0.05

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) = 8.137 | 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   
      1000  -36396.402     -36396.402     -36733.026     -36733.026      325.57019      325.57019      160494.11      160494.11      350.00147      350.00147    
      2000  -36429.012     -36429.012     -36726.436     -36726.436      287.65729      287.65729      160489.22      160489.22      555.39784      555.39784    
Loop time of 275.055 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.314 ns/day, 76.404 hours/ns, 3.636 timesteps/s
60.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 274.43     | 274.43     | 274.43     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068909   | 0.068909   | 0.068909   |   0.0 |  0.03
Output  | 0.00010193 | 0.00010193 | 0.00010193 |   0.0 |  0.00
Modify  | 0.48857    | 0.48857    | 0.48857    |   0.0 |  0.18
Other   |            | 0.07104    |            |       |  0.03

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:       553564 ave      553564 max      553564 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553564
Ave neighs/atom = 69.1955
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) = 8.138 | 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   
      2000  -36429.012     -36429.012     -36726.436     -36726.436      287.65729      287.65729      160489.22      160489.22      555.39784      555.39784    
      3000  -36412.641     -36412.641     -36720.067     -36720.067      297.33175      297.33175      160564.58      160564.58      269.50922      269.50922    
Loop time of 312.69 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.276 ns/day, 86.858 hours/ns, 3.198 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    | 311.75     | 311.75     | 311.75     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12322    | 0.12322    | 0.12322    |   0.0 |  0.04
Output  | 0.00011028 | 0.00011028 | 0.00011028 |   0.0 |  0.00
Modify  | 0.63823    | 0.63823    | 0.63823    |   0.0 |  0.20
Other   |            | 0.1818     |            |       |  0.06

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7803 ave        7803 max        7803 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:       553594 ave      553594 max      553594 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553594
Ave neighs/atom = 69.19925
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   
      3000  -36412.641     -36412.641     -36720.067     -36720.067      297.33175      297.33175      160564.58      160564.58      269.50922      269.50922    
      4000  -36421.875     -36421.875     -36717.089     -36717.089      285.51982      285.51982      160602.9       160602.9      -177.50918     -177.50918    
Loop time of 341.145 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.253 ns/day, 94.763 hours/ns, 2.931 timesteps/s
49.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 340.65     | 340.65     | 340.65     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059622   | 0.059622   | 0.059622   |   0.0 |  0.02
Output  | 0.00011425 | 0.00011425 | 0.00011425 |   0.0 |  0.00
Modify  | 0.39597    | 0.39597    | 0.39597    |   0.0 |  0.12
Other   |            | 0.04441    |            |       |  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:       552978 ave      552978 max      552978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552978
Ave neighs/atom = 69.12225
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  -36421.875     -36421.875     -36717.089     -36717.089      285.51982      285.51982      160602.9       160602.9      -177.50918     -177.50918    
      5000  -36419.639     -36419.639     -36727.768     -36727.768      298.01066      298.01066      160621.54      160621.54     -346.0079      -346.0079     
Loop time of 292.278 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.296 ns/day, 81.188 hours/ns, 3.421 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    | 291.57     | 291.57     | 291.57     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057902   | 0.057902   | 0.057902   |   0.0 |  0.02
Output  | 6.5443e-05 | 6.5443e-05 | 6.5443e-05 |   0.0 |  0.00
Modify  | 0.58432    | 0.58432    | 0.58432    |   0.0 |  0.20
Other   |            | 0.0695     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7761 ave        7761 max        7761 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:       552554 ave      552554 max      552554 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552554
Ave neighs/atom = 69.06925
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 = 293.422924351793, Press = 202.650369262752
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  -36419.639     -36419.639     -36727.768     -36727.768      298.01066      298.01066      160621.54      160621.54     -346.0079      -346.0079     
      6000  -36415.859     -36415.859     -36714.856     -36714.856      289.1795       289.1795       160664.79      160664.79     -569.62203     -569.62203    
Loop time of 277.224 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.312 ns/day, 77.007 hours/ns, 3.607 timesteps/s
61.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 276.62     | 276.62     | 276.62     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078626   | 0.078626   | 0.078626   |   0.0 |  0.03
Output  | 0.00010015 | 0.00010015 | 0.00010015 |   0.0 |  0.00
Modify  | 0.46163    | 0.46163    | 0.46163    |   0.0 |  0.17
Other   |            | 0.06843    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7739 ave        7739 max        7739 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:       553304 ave      553304 max      553304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553304
Ave neighs/atom = 69.163
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 = 292.67775608048, Press = 19.6324932458943
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   
      6000  -36415.859     -36415.859     -36714.856     -36714.856      289.1795       289.1795       160664.79      160664.79     -569.62203     -569.62203    
      7000  -36422.208     -36422.208     -36728.305     -36728.305      296.04654      296.04654      160679.85      160679.85     -572.86507     -572.86507    
Loop time of 268.725 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.322 ns/day, 74.646 hours/ns, 3.721 timesteps/s
63.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 268.15     | 268.15     | 268.15     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062519   | 0.062519   | 0.062519   |   0.0 |  0.02
Output  | 8.1964e-05 | 8.1964e-05 | 8.1964e-05 |   0.0 |  0.00
Modify  | 0.4305     | 0.4305     | 0.4305     |   0.0 |  0.16
Other   |            | 0.08606    |            |       |  0.03

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7727 ave        7727 max        7727 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:       552458 ave      552458 max      552458 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552458
Ave neighs/atom = 69.05725
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 = 293.042281560279, Press = 11.5701104100437
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   
      7000  -36422.208     -36422.208     -36728.305     -36728.305      296.04654      296.04654      160679.85      160679.85     -572.86507     -572.86507    
      8000  -36413.379     -36413.379     -36721.064     -36721.064      297.58113      297.58113      160774.67      160774.67     -1175.6229     -1175.6229    
Loop time of 217.856 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.397 ns/day, 60.516 hours/ns, 4.590 timesteps/s
82.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 217.48     | 217.48     | 217.48     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046821   | 0.046821   | 0.046821   |   0.0 |  0.02
Output  | 9.625e-05  | 9.625e-05  | 9.625e-05  |   0.0 |  0.00
Modify  | 0.29447    | 0.29447    | 0.29447    |   0.0 |  0.14
Other   |            | 0.03225    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7694 ave        7694 max        7694 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:       553568 ave      553568 max      553568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553568
Ave neighs/atom = 69.196
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 = 293.031195593791, Press = 5.23616467333513
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   
      8000  -36413.379     -36413.379     -36721.064     -36721.064      297.58113      297.58113      160774.67      160774.67     -1175.6229     -1175.6229    
      9000  -36422.064     -36422.064     -36727.397     -36727.397      295.30643      295.30643      160676.43      160676.43     -570.07555     -570.07555    
Loop time of 204.261 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.423 ns/day, 56.739 hours/ns, 4.896 timesteps/s
91.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 203.85     | 203.85     | 203.85     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050312   | 0.050312   | 0.050312   |   0.0 |  0.02
Output  | 8.7324e-05 | 8.7324e-05 | 8.7324e-05 |   0.0 |  0.00
Modify  | 0.33446    | 0.33446    | 0.33446    |   0.0 |  0.16
Other   |            | 0.02964    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7729 ave        7729 max        7729 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:       552636 ave      552636 max      552636 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552636
Ave neighs/atom = 69.0795
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 = 293.079332598564, Press = 3.35785066525133
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   
      9000  -36422.064     -36422.064     -36727.397     -36727.397      295.30643      295.30643      160676.43      160676.43     -570.07555     -570.07555    
     10000  -36414.82      -36414.82      -36725.954     -36725.954      300.91755      300.91755      160632.36      160632.36     -208.48158     -208.48158    
Loop time of 211.909 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.408 ns/day, 58.864 hours/ns, 4.719 timesteps/s
88.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 211.45     | 211.45     | 211.45     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048538   | 0.048538   | 0.048538   |   0.0 |  0.02
Output  | 9.1482e-05 | 9.1482e-05 | 9.1482e-05 |   0.0 |  0.00
Modify  | 0.37673    | 0.37673    | 0.37673    |   0.0 |  0.18
Other   |            | 0.03038    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7727 ave        7727 max        7727 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:       553122 ave      553122 max      553122 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553122
Ave neighs/atom = 69.14025
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 = 293.137316660162, Press = 2.07168930376942
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   
     10000  -36414.82      -36414.82      -36725.954     -36725.954      300.91755      300.91755      160632.36      160632.36     -208.48158     -208.48158    
     11000  -36418.711     -36418.711     -36722.342     -36722.342      293.66106      293.66106      160592.6       160592.6      -87.544808     -87.544808    
Loop time of 193.619 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.446 ns/day, 53.783 hours/ns, 5.165 timesteps/s
96.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 193.24     | 193.24     | 193.24     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0388     | 0.0388     | 0.0388     |   0.0 |  0.02
Output  | 0.00010483 | 0.00010483 | 0.00010483 |   0.0 |  0.00
Modify  | 0.30698    | 0.30698    | 0.30698    |   0.0 |  0.16
Other   |            | 0.03193    |            |       |  0.02

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:       553566 ave      553566 max      553566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553566
Ave neighs/atom = 69.19575
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 = 293.206285543992, Press = 0.773243965469406
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   
     11000  -36418.711     -36418.711     -36722.342     -36722.342      293.66106      293.66106      160592.6       160592.6      -87.544808     -87.544808    
     12000  -36411.692     -36411.692     -36712.773     -36712.773      291.19484      291.19484      160584.21      160584.21      109.25698      109.25698    
Loop time of 183.773 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.470 ns/day, 51.048 hours/ns, 5.441 timesteps/s
97.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 183.42     | 183.42     | 183.42     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044621   | 0.044621   | 0.044621   |   0.0 |  0.02
Output  | 6.6425e-05 | 6.6425e-05 | 6.6425e-05 |   0.0 |  0.00
Modify  | 0.28243    | 0.28243    | 0.28243    |   0.0 |  0.15
Other   |            | 0.02995    |            |       |  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:       553008 ave      553008 max      553008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553008
Ave neighs/atom = 69.126
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 = 293.458932060919, Press = 1.24736634712142
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   
     12000  -36411.692     -36411.692     -36712.773     -36712.773      291.19484      291.19484      160584.21      160584.21      109.25698      109.25698    
     13000  -36419.052     -36419.052     -36725.801     -36725.801      296.6764       296.6764       160549.89      160549.89      265.03208      265.03208    
Loop time of 166.948 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.518 ns/day, 46.374 hours/ns, 5.990 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    | 166.63     | 166.63     | 166.63     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033161   | 0.033161   | 0.033161   |   0.0 |  0.02
Output  | 8.495e-05  | 8.495e-05  | 8.495e-05  |   0.0 |  0.00
Modify  | 0.25991    | 0.25991    | 0.25991    |   0.0 |  0.16
Other   |            | 0.02642    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7695 ave        7695 max        7695 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:       552678 ave      552678 max      552678 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552678
Ave neighs/atom = 69.08475
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 = 293.464020723947, Press = 0.972392497421142
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   
     13000  -36419.052     -36419.052     -36725.801     -36725.801      296.6764       296.6764       160549.89      160549.89      265.03208      265.03208    
     14000  -36410.587     -36410.587     -36720.049     -36720.049      299.29968      299.29968      160442.51      160442.51      976.3047       976.3047     
Loop time of 167.475 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.516 ns/day, 46.521 hours/ns, 5.971 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    | 167.15     | 167.15     | 167.15     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033419   | 0.033419   | 0.033419   |   0.0 |  0.02
Output  | 8.028e-05  | 8.028e-05  | 8.028e-05  |   0.0 |  0.00
Modify  | 0.26124    | 0.26124    | 0.26124    |   0.0 |  0.16
Other   |            | 0.0269     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7748 ave        7748 max        7748 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:       553392 ave      553392 max      553392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553392
Ave neighs/atom = 69.174
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 = 293.555918196657, Press = 1.38084499621932
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   
     14000  -36410.587     -36410.587     -36720.049     -36720.049      299.29968      299.29968      160442.51      160442.51      976.3047       976.3047     
     15000  -36418.122     -36418.122     -36723.167     -36723.167      295.0279       295.0279       160431.67      160431.67      912.44634      912.44634    
Loop time of 167.631 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.515 ns/day, 46.564 hours/ns, 5.965 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    | 167.31     | 167.31     | 167.31     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033157   | 0.033157   | 0.033157   |   0.0 |  0.02
Output  | 8.0601e-05 | 8.0601e-05 | 8.0601e-05 |   0.0 |  0.00
Modify  | 0.26104    | 0.26104    | 0.26104    |   0.0 |  0.16
Other   |            | 0.02675    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7686 ave        7686 max        7686 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:       553258 ave      553258 max      553258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553258
Ave neighs/atom = 69.15725
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 = 293.56081275896, Press = 1.72611237878466
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   
     15000  -36418.122     -36418.122     -36723.167     -36723.167      295.0279       295.0279       160431.67      160431.67      912.44634      912.44634    
     16000  -36417.143     -36417.143     -36721.286     -36721.286      294.15596      294.15596      160496.98      160496.98      522.95951      522.95951    
Loop time of 167.516 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.516 ns/day, 46.532 hours/ns, 5.970 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 167.2      | 167.2      | 167.2      |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033138   | 0.033138   | 0.033138   |   0.0 |  0.02
Output  | 8.0541e-05 | 8.0541e-05 | 8.0541e-05 |   0.0 |  0.00
Modify  | 0.25913    | 0.25913    | 0.25913    |   0.0 |  0.15
Other   |            | 0.02574    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7774 ave        7774 max        7774 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:       553542 ave      553542 max      553542 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553542
Ave neighs/atom = 69.19275
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 = 293.66091292671, Press = 1.58698803889363
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   
     16000  -36417.143     -36417.143     -36721.286     -36721.286      294.15596      294.15596      160496.98      160496.98      522.95951      522.95951    
     17000  -36414.397     -36414.397     -36719.811     -36719.811      295.38496      295.38496      160519.95      160519.95      405.27678      405.27678    
Loop time of 167.393 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.516 ns/day, 46.498 hours/ns, 5.974 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    | 167.06     | 167.06     | 167.06     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036675   | 0.036675   | 0.036675   |   0.0 |  0.02
Output  | 9.5109e-05 | 9.5109e-05 | 9.5109e-05 |   0.0 |  0.00
Modify  | 0.26968    | 0.26968    | 0.26968    |   0.0 |  0.16
Other   |            | 0.02828    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7636 ave        7636 max        7636 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:       553088 ave      553088 max      553088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553088
Ave neighs/atom = 69.136
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 = 293.627567794834, Press = 1.44464578163929
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   
     17000  -36414.397     -36414.397     -36719.811     -36719.811      295.38496      295.38496      160519.95      160519.95      405.27678      405.27678    
     18000  -36418.145     -36418.145     -36726.029     -36726.029      297.77399      297.77399      160541.91      160541.91      322.36177      322.36177    
Loop time of 167.351 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.516 ns/day, 46.487 hours/ns, 5.975 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    | 167.03     | 167.03     | 167.03     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032868   | 0.032868   | 0.032868   |   0.0 |  0.02
Output  | 8.2294e-05 | 8.2294e-05 | 8.2294e-05 |   0.0 |  0.00
Modify  | 0.26261    | 0.26261    | 0.26261    |   0.0 |  0.16
Other   |            | 0.02973    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7692 ave        7692 max        7692 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:       553208 ave      553208 max      553208 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553208
Ave neighs/atom = 69.151
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 = 293.508355774441, Press = 1.43111220618029
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   
     18000  -36418.145     -36418.145     -36726.029     -36726.029      297.77399      297.77399      160541.91      160541.91      322.36177      322.36177    
     19000  -36423.198     -36423.198     -36718.206     -36718.206      285.3208       285.3208       160568.98      160568.98      30.430207      30.430207    
Loop time of 167.256 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.517 ns/day, 46.460 hours/ns, 5.979 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    | 166.93     | 166.93     | 166.93     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032419   | 0.032419   | 0.032419   |   0.0 |  0.02
Output  | 9.3134e-05 | 9.3134e-05 | 9.3134e-05 |   0.0 |  0.00
Modify  | 0.26442    | 0.26442    | 0.26442    |   0.0 |  0.16
Other   |            | 0.0274     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7610 ave        7610 max        7610 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:       553556 ave      553556 max      553556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553556
Ave neighs/atom = 69.1945
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 = 293.479660881422, Press = 1.30580858219352
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   
     19000  -36423.198     -36423.198     -36718.206     -36718.206      285.3208       285.3208       160568.98      160568.98      30.430207      30.430207    
     20000  -36422.387     -36422.387     -36722.347     -36722.347      290.11109      290.11109      160560.77      160560.77      110.36288      110.36288    
Loop time of 166.621 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.519 ns/day, 46.284 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    | 166.3      | 166.3      | 166.3      |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032449   | 0.032449   | 0.032449   |   0.0 |  0.02
Output  | 8.3908e-05 | 8.3908e-05 | 8.3908e-05 |   0.0 |  0.00
Modify  | 0.26573    | 0.26573    | 0.26573    |   0.0 |  0.16
Other   |            | 0.02662    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7670 ave        7670 max        7670 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:       552568 ave      552568 max      552568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552568
Ave neighs/atom = 69.071
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 = 293.412896017481, Press = 0.897642381947229
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   
     20000  -36422.387     -36422.387     -36722.347     -36722.347      290.11109      290.11109      160560.77      160560.77      110.36288      110.36288    
     21000  -36419.099     -36419.099     -36722.093     -36722.093      293.04381      293.04381      160570.53      160570.53      140.91401      140.91401    
Loop time of 166.367 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.519 ns/day, 46.213 hours/ns, 6.011 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    | 166.05     | 166.05     | 166.05     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032459   | 0.032459   | 0.032459   |   0.0 |  0.02
Output  | 0.00013953 | 0.00013953 | 0.00013953 |   0.0 |  0.00
Modify  | 0.25829    | 0.25829    | 0.25829    |   0.0 |  0.16
Other   |            | 0.0244     |            |       |  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:       553256 ave      553256 max      553256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553256
Ave neighs/atom = 69.157
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 = 293.478268317785, Press = 1.21188873136035
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   
     21000  -36419.099     -36419.099     -36722.093     -36722.093      293.04381      293.04381      160570.53      160570.53      140.91401      140.91401    
     22000  -36412.146     -36412.146     -36717.789     -36717.789      295.60702      295.60702      160662.65      160662.65     -458.6855      -458.6855     
Loop time of 166.256 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.520 ns/day, 46.182 hours/ns, 6.015 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    | 165.94     | 165.94     | 165.94     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032167   | 0.032167   | 0.032167   |   0.0 |  0.02
Output  | 9.049e-05  | 9.049e-05  | 9.049e-05  |   0.0 |  0.00
Modify  | 0.25725    | 0.25725    | 0.25725    |   0.0 |  0.15
Other   |            | 0.02432    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7674 ave        7674 max        7674 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:       553014 ave      553014 max      553014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553014
Ave neighs/atom = 69.12675
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 = 293.500550992869, Press = 0.442635251926723
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   
     22000  -36412.146     -36412.146     -36717.789     -36717.789      295.60702      295.60702      160662.65      160662.65     -458.6855      -458.6855     
     23000  -36418.161     -36418.161     -36723.518     -36723.518      295.32987      295.32987      160729.28      160729.28     -918.04895     -918.04895    
Loop time of 165.781 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.521 ns/day, 46.050 hours/ns, 6.032 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    | 165.47     | 165.47     | 165.47     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03167    | 0.03167    | 0.03167    |   0.0 |  0.02
Output  | 8.3577e-05 | 8.3577e-05 | 8.3577e-05 |   0.0 |  0.00
Modify  | 0.25256    | 0.25256    | 0.25256    |   0.0 |  0.15
Other   |            | 0.02321    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7666 ave        7666 max        7666 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:       552182 ave      552182 max      552182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552182
Ave neighs/atom = 69.02275
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 = 293.523890487283, Press = -0.182877066806426
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   
     23000  -36418.161     -36418.161     -36723.518     -36723.518      295.32987      295.32987      160729.28      160729.28     -918.04895     -918.04895    
     24000  -36418.679     -36418.679     -36722.153     -36722.153      293.50859      293.50859      160704.49      160704.49     -800.62157     -800.62157    
Loop time of 165.509 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.522 ns/day, 45.975 hours/ns, 6.042 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 165.2      | 165.2      | 165.2      |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031534   | 0.031534   | 0.031534   |   0.0 |  0.02
Output  | 7.8237e-05 | 7.8237e-05 | 7.8237e-05 |   0.0 |  0.00
Modify  | 0.2496     | 0.2496     | 0.2496     |   0.0 |  0.15
Other   |            | 0.02279    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7645 ave        7645 max        7645 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:       552964 ave      552964 max      552964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552964
Ave neighs/atom = 69.1205
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 = 293.501446486569, Press = -0.274843104606163
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   
     24000  -36418.679     -36418.679     -36722.153     -36722.153      293.50859      293.50859      160704.49      160704.49     -800.62157     -800.62157    
     25000  -36429.494     -36429.494     -36724.288     -36724.288      285.11418      285.11418      160605.03      160605.03     -225.17307     -225.17307    
Loop time of 165.556 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.522 ns/day, 45.988 hours/ns, 6.040 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 165.25     | 165.25     | 165.25     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031549   | 0.031549   | 0.031549   |   0.0 |  0.02
Output  | 7.7626e-05 | 7.7626e-05 | 7.7626e-05 |   0.0 |  0.00
Modify  | 0.24951    | 0.24951    | 0.24951    |   0.0 |  0.15
Other   |            | 0.02278    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7653 ave        7653 max        7653 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:       552484 ave      552484 max      552484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552484
Ave neighs/atom = 69.0605
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 = 293.456751466324, Press = -0.167422169761766
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   
     25000  -36429.494     -36429.494     -36724.288     -36724.288      285.11418      285.11418      160605.03      160605.03     -225.17307     -225.17307    
     26000  -36417.474     -36417.474     -36725.538     -36725.538      297.94788      297.94788      160567.64      160567.64      99.31941       99.31941     
Loop time of 165.781 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.521 ns/day, 46.050 hours/ns, 6.032 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 165.48     | 165.48     | 165.48     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031325   | 0.031325   | 0.031325   |   0.0 |  0.02
Output  | 7.6303e-05 | 7.6303e-05 | 7.6303e-05 |   0.0 |  0.00
Modify  | 0.24919    | 0.24919    | 0.24919    |   0.0 |  0.15
Other   |            | 0.02275    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7587 ave        7587 max        7587 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:       553358 ave      553358 max      553358 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553358
Ave neighs/atom = 69.16975
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 = 293.396149228005, Press = -0.0725394070710149
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   
     26000  -36417.474     -36417.474     -36725.538     -36725.538      297.94788      297.94788      160567.64      160567.64      99.31941       99.31941     
     27000  -36426.45      -36426.45      -36726.943     -36726.943      290.62484      290.62484      160539.54      160539.54      259.56929      259.56929    
Loop time of 165.645 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.522 ns/day, 46.013 hours/ns, 6.037 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 165.34     | 165.34     | 165.34     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03156    | 0.03156    | 0.03156    |   0.0 |  0.02
Output  | 7.995e-05  | 7.995e-05  | 7.995e-05  |   0.0 |  0.00
Modify  | 0.24922    | 0.24922    | 0.24922    |   0.0 |  0.15
Other   |            | 0.02285    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7711 ave        7711 max        7711 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:       553348 ave      553348 max      553348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553348
Ave neighs/atom = 69.1685
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 = 293.318896273147, Press = 0.435332778964663
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   
     27000  -36426.45      -36426.45      -36726.943     -36726.943      290.62484      290.62484      160539.54      160539.54      259.56929      259.56929    
     28000  -36419.383     -36419.383     -36719.681     -36719.681      290.43783      290.43783      160601.03      160601.03     -140.2635      -140.2635     
Loop time of 165.877 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.521 ns/day, 46.077 hours/ns, 6.029 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 165.54     | 165.54     | 165.54     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034538   | 0.034538   | 0.034538   |   0.0 |  0.02
Output  | 0.0001421  | 0.0001421  | 0.0001421  |   0.0 |  0.00
Modify  | 0.27191    | 0.27191    | 0.27191    |   0.0 |  0.16
Other   |            | 0.0301     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7655 ave        7655 max        7655 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:       553488 ave      553488 max      553488 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553488
Ave neighs/atom = 69.186
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 = 293.291323893668, Press = 0.296146000627766
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   
     28000  -36419.383     -36419.383     -36719.681     -36719.681      290.43783      290.43783      160601.03      160601.03     -140.2635      -140.2635     
     29000  -36407.493     -36407.493     -36717.202     -36717.202      299.53831      299.53831      160606.71      160606.71     -82.456423     -82.456423    
Loop time of 165.729 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.521 ns/day, 46.036 hours/ns, 6.034 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 165.4      | 165.4      | 165.4      |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034234   | 0.034234   | 0.034234   |   0.0 |  0.02
Output  | 8.7214e-05 | 8.7214e-05 | 8.7214e-05 |   0.0 |  0.00
Modify  | 0.26795    | 0.26795    | 0.26795    |   0.0 |  0.16
Other   |            | 0.03001    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7747 ave        7747 max        7747 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:       552854 ave      552854 max      552854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552854
Ave neighs/atom = 69.10675
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
160582.882267825

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0