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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.4522534608840942*${_u_distance}
variable latticeconst_converted equal 3.4522534608840942*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.45225346088409
Lattice spacing in x,y,z = 3.4522535 3.4522535 3.4522535
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (34.522535 34.522535 34.522535)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0 0 0) to (34.522535 34.522535 34.522535)
  create_atoms CPU = 0.002 seconds

variable mass_converted equal 6.941*${_u_mass}
variable mass_converted equal 6.941*1

kim_interactions Li

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

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


mass          1 ${mass_converted}
mass          1 6.941

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 41144.1430241516    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 41144.1430241516/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 41144.1430241516/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 41144.1430241516/(1*1*${_u_distance})
variable      V0_metal equal 41144.1430241516/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 41144.1430241516*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 41144.1430241516 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 = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -3218.8488     -3218.8488     -3294.5961     -3294.5961      293.15         293.15         41144.143      41144.143      1966.4332      1966.4332    
      1000  -3140.7683     -3140.7683     -3215.4957     -3215.4957      289.20263      289.20263      42866.449      42866.449      14.511108      14.511108    
Loop time of 122.701 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.704 ns/day, 34.084 hours/ns, 8.150 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 121.79     | 121.79     | 121.79     |   0.0 | 99.26
Neigh   | 0.42814    | 0.42814    | 0.42814    |   0.0 |  0.35
Comm    | 0.085606   | 0.085606   | 0.085606   |   0.0 |  0.07
Output  | 0.00021491 | 0.00021491 | 0.00021491 |   0.0 |  0.00
Modify  | 0.34003    | 0.34003    | 0.34003    |   0.0 |  0.28
Other   |            | 0.05469    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3140 ave        3140 max        3140 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:       119102 ave      119102 max      119102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119102
Ave neighs/atom = 59.551
Neighbor list builds = 20
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -3140.7683     -3140.7683     -3215.4957     -3215.4957      289.20263      289.20263      42866.449      42866.449      14.511108      14.511108    
      2000  -3144.0937     -3144.0937     -3220.5703     -3220.5703      295.97256      295.97256      42914.757      42914.757     -280.9818      -280.9818     
Loop time of 123.276 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.701 ns/day, 34.243 hours/ns, 8.112 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.33     | 122.33     | 122.33     |   0.0 | 99.23
Neigh   | 0.47306    | 0.47306    | 0.47306    |   0.0 |  0.38
Comm    | 0.085704   | 0.085704   | 0.085704   |   0.0 |  0.07
Output  | 0.00021032 | 0.00021032 | 0.00021032 |   0.0 |  0.00
Modify  | 0.33628    | 0.33628    | 0.33628    |   0.0 |  0.27
Other   |            | 0.05465    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3113 ave        3113 max        3113 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:       119068 ave      119068 max      119068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119068
Ave neighs/atom = 59.534
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -3144.0937     -3144.0937     -3220.5703     -3220.5703      295.97256      295.97256      42914.757      42914.757     -280.9818      -280.9818     
      3000  -3141.0256     -3141.0256     -3217.9096     -3217.9096      297.54934      297.54934      42900.083      42900.083     -103.48384     -103.48384    
Loop time of 123.204 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.701 ns/day, 34.223 hours/ns, 8.117 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.23     | 122.23     | 122.23     |   0.0 | 99.21
Neigh   | 0.49449    | 0.49449    | 0.49449    |   0.0 |  0.40
Comm    | 0.086056   | 0.086056   | 0.086056   |   0.0 |  0.07
Output  | 0.00021194 | 0.00021194 | 0.00021194 |   0.0 |  0.00
Modify  | 0.33602    | 0.33602    | 0.33602    |   0.0 |  0.27
Other   |            | 0.05481    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3149 ave        3149 max        3149 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:       118996 ave      118996 max      118996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118996
Ave neighs/atom = 59.498
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -3141.0256     -3141.0256     -3217.9096     -3217.9096      297.54934      297.54934      42900.083      42900.083     -103.48384     -103.48384    
      4000  -3143.0741     -3143.0741     -3219.6165     -3219.6165      296.22704      296.22704      42714.945      42714.945      285.97915      285.97915    
Loop time of 123.378 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.700 ns/day, 34.272 hours/ns, 8.105 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.41     | 122.41     | 122.41     |   0.0 | 99.21
Neigh   | 0.49511    | 0.49511    | 0.49511    |   0.0 |  0.40
Comm    | 0.08651    | 0.08651    | 0.08651    |   0.0 |  0.07
Output  | 0.00021083 | 0.00021083 | 0.00021083 |   0.0 |  0.00
Modify  | 0.33558    | 0.33558    | 0.33558    |   0.0 |  0.27
Other   |            | 0.05475    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3159 ave        3159 max        3159 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:       119172 ave      119172 max      119172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119172
Ave neighs/atom = 59.586
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -3143.0741     -3143.0741     -3219.6165     -3219.6165      296.22704      296.22704      42714.945      42714.945      285.97915      285.97915    
      5000  -3140.8442     -3140.8442     -3215.5401     -3215.5401      289.08095      289.08095      42780.693      42780.693      208.82223      208.82223    
Loop time of 123.53 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.699 ns/day, 34.314 hours/ns, 8.095 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.56     | 122.56     | 122.56     |   0.0 | 99.21
Neigh   | 0.49456    | 0.49456    | 0.49456    |   0.0 |  0.40
Comm    | 0.086548   | 0.086548   | 0.086548   |   0.0 |  0.07
Output  | 0.00021101 | 0.00021101 | 0.00021101 |   0.0 |  0.00
Modify  | 0.33808    | 0.33808    | 0.33808    |   0.0 |  0.27
Other   |            | 0.05447    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3165 ave        3165 max        3165 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:       119196 ave      119196 max      119196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119196
Ave neighs/atom = 59.598
Neighbor list builds = 23
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 = 297.448569665424, Press = 281.039519656191
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -3140.8442     -3140.8442     -3215.5401     -3215.5401      289.08095      289.08095      42780.693      42780.693      208.82223      208.82223    
      6000  -3142.5225     -3142.5225     -3217.6392     -3217.6392      290.70963      290.70963      43006.359      43006.359     -446.78707     -446.78707    
Loop time of 123.573 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.699 ns/day, 34.326 hours/ns, 8.092 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.58     | 122.58     | 122.58     |   0.0 | 99.20
Neigh   | 0.49323    | 0.49323    | 0.49323    |   0.0 |  0.40
Comm    | 0.086391   | 0.086391   | 0.086391   |   0.0 |  0.07
Output  | 0.00019834 | 0.00019834 | 0.00019834 |   0.0 |  0.00
Modify  | 0.35689    | 0.35689    | 0.35689    |   0.0 |  0.29
Other   |            | 0.05447    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3139 ave        3139 max        3139 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:       119054 ave      119054 max      119054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119054
Ave neighs/atom = 59.527
Neighbor list builds = 23
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 = 292.981286042921, Press = 61.4338699596557
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -3142.5225     -3142.5225     -3217.6392     -3217.6392      290.70963      290.70963      43006.359      43006.359     -446.78707     -446.78707    
      7000  -3143.7721     -3143.7721     -3219.9148     -3219.9148      294.68035      294.68035      42907.614      42907.614     -329.89068     -329.89068    
Loop time of 123.123 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.702 ns/day, 34.201 hours/ns, 8.122 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.13     | 122.13     | 122.13     |   0.0 | 99.19
Neigh   | 0.4941     | 0.4941     | 0.4941     |   0.0 |  0.40
Comm    | 0.086318   | 0.086318   | 0.086318   |   0.0 |  0.07
Output  | 0.00020373 | 0.00020373 | 0.00020373 |   0.0 |  0.00
Modify  | 0.35635    | 0.35635    | 0.35635    |   0.0 |  0.29
Other   |            | 0.05452    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3171 ave        3171 max        3171 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:       118972 ave      118972 max      118972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118972
Ave neighs/atom = 59.486
Neighbor list builds = 23
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 = 293.415459776525, Press = -2.15012082884219
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -3143.7721     -3143.7721     -3219.9148     -3219.9148      294.68035      294.68035      42907.614      42907.614     -329.89068     -329.89068    
      8000  -3143.2678     -3143.2678     -3219.1901     -3219.1901      293.82708      293.82708      42838.108      42838.108     -49.803453     -49.803453    
Loop time of 123.151 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.702 ns/day, 34.209 hours/ns, 8.120 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.16     | 122.16     | 122.16     |   0.0 | 99.20
Neigh   | 0.4928     | 0.4928     | 0.4928     |   0.0 |  0.40
Comm    | 0.086095   | 0.086095   | 0.086095   |   0.0 |  0.07
Output  | 0.00020355 | 0.00020355 | 0.00020355 |   0.0 |  0.00
Modify  | 0.35639    | 0.35639    | 0.35639    |   0.0 |  0.29
Other   |            | 0.05433    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3132 ave        3132 max        3132 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:       119070 ave      119070 max      119070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119070
Ave neighs/atom = 59.535
Neighbor list builds = 23
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 = 293.154810219419, Press = -2.54777689194873
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -3143.2678     -3143.2678     -3219.1901     -3219.1901      293.82708      293.82708      42838.108      42838.108     -49.803453     -49.803453    
      9000  -3139.7143     -3139.7143     -3216.6074     -3216.6074      297.58417      297.58417      42939.692      42939.692     -192.82659     -192.82659    
Loop time of 123.541 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.699 ns/day, 34.317 hours/ns, 8.095 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.55     | 122.55     | 122.55     |   0.0 | 99.20
Neigh   | 0.49477    | 0.49477    | 0.49477    |   0.0 |  0.40
Comm    | 0.086295   | 0.086295   | 0.086295   |   0.0 |  0.07
Output  | 0.00019784 | 0.00019784 | 0.00019784 |   0.0 |  0.00
Modify  | 0.35659    | 0.35659    | 0.35659    |   0.0 |  0.29
Other   |            | 0.05461    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3154 ave        3154 max        3154 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:       119018 ave      119018 max      119018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119018
Ave neighs/atom = 59.509
Neighbor list builds = 23
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 = 292.781450343533, Press = 5.7658050159859
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -3139.7143     -3139.7143     -3216.6074     -3216.6074      297.58417      297.58417      42939.692      42939.692     -192.82659     -192.82659    
     10000  -3142.6438     -3142.6438     -3217.4039     -3217.4039      289.3291       289.3291       42872.345      42872.345     -132.79574     -132.79574    
Loop time of 123.358 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.700 ns/day, 34.266 hours/ns, 8.107 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.37     | 122.37     | 122.37     |   0.0 | 99.20
Neigh   | 0.49345    | 0.49345    | 0.49345    |   0.0 |  0.40
Comm    | 0.08592    | 0.08592    | 0.08592    |   0.0 |  0.07
Output  | 0.00016963 | 0.00016963 | 0.00016963 |   0.0 |  0.00
Modify  | 0.35615    | 0.35615    | 0.35615    |   0.0 |  0.29
Other   |            | 0.05446    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3112 ave        3112 max        3112 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:       119088 ave      119088 max      119088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119088
Ave neighs/atom = 59.544
Neighbor list builds = 23
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 = 292.833346108338, Press = 4.25392818064484
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -3142.6438     -3142.6438     -3217.4039     -3217.4039      289.3291       289.3291       42872.345      42872.345     -132.79574     -132.79574    
     11000  -3139.6227     -3139.6227     -3216.1741     -3216.1741      296.26189      296.26189      42851.495      42851.495      99.117916      99.117916    
Loop time of 123.426 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.700 ns/day, 34.285 hours/ns, 8.102 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.44     | 122.44     | 122.44     |   0.0 | 99.20
Neigh   | 0.49377    | 0.49377    | 0.49377    |   0.0 |  0.40
Comm    | 0.086819   | 0.086819   | 0.086819   |   0.0 |  0.07
Output  | 0.00020866 | 0.00020866 | 0.00020866 |   0.0 |  0.00
Modify  | 0.35584    | 0.35584    | 0.35584    |   0.0 |  0.29
Other   |            | 0.05419    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3158 ave        3158 max        3158 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:       119124 ave      119124 max      119124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119124
Ave neighs/atom = 59.562
Neighbor list builds = 23
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 = 293.518999956271, Press = 0.84526166861578
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -3139.6227     -3139.6227     -3216.1741     -3216.1741      296.26189      296.26189      42851.495      42851.495      99.117916      99.117916    
     12000  -3142.8953     -3142.8953     -3218.8417     -3218.8417      293.92038      293.92038      42860.718      42860.718     -147.55435     -147.55435    
Loop time of 123.225 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.701 ns/day, 34.229 hours/ns, 8.115 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.23     | 122.23     | 122.23     |   0.0 | 99.20
Neigh   | 0.49293    | 0.49293    | 0.49293    |   0.0 |  0.40
Comm    | 0.08686    | 0.08686    | 0.08686    |   0.0 |  0.07
Output  | 0.00016779 | 0.00016779 | 0.00016779 |   0.0 |  0.00
Modify  | 0.35615    | 0.35615    | 0.35615    |   0.0 |  0.29
Other   |            | 0.05466    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3125 ave        3125 max        3125 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:       119004 ave      119004 max      119004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119004
Ave neighs/atom = 59.502
Neighbor list builds = 23
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 = 293.772646509513, Press = -1.60864071658672
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -3142.8953     -3142.8953     -3218.8417     -3218.8417      293.92038      293.92038      42860.718      42860.718     -147.55435     -147.55435    
     13000  -3139.8453     -3139.8453     -3216.9011     -3216.9011      298.21375      298.21375      42880.374      42880.374     -58.040342     -58.040342    
Loop time of 123.274 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.701 ns/day, 34.243 hours/ns, 8.112 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.28     | 122.28     | 122.28     |   0.0 | 99.20
Neigh   | 0.49288    | 0.49288    | 0.49288    |   0.0 |  0.40
Comm    | 0.086269   | 0.086269   | 0.086269   |   0.0 |  0.07
Output  | 0.00016803 | 0.00016803 | 0.00016803 |   0.0 |  0.00
Modify  | 0.35579    | 0.35579    | 0.35579    |   0.0 |  0.29
Other   |            | 0.05478    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3142 ave        3142 max        3142 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:       119190 ave      119190 max      119190 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119190
Ave neighs/atom = 59.595
Neighbor list builds = 23
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 = 293.84423516407, Press = 1.951644014753
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -3139.8453     -3139.8453     -3216.9011     -3216.9011      298.21375      298.21375      42880.374      42880.374     -58.040342     -58.040342    
     14000  -3142.3401     -3142.3401     -3217.0643     -3217.0643      289.1901       289.1901       42839.575      42839.575      23.430675      23.430675    
Loop time of 123.286 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.701 ns/day, 34.246 hours/ns, 8.111 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.3      | 122.3      | 122.3      |   0.0 | 99.20
Neigh   | 0.49276    | 0.49276    | 0.49276    |   0.0 |  0.40
Comm    | 0.086277   | 0.086277   | 0.086277   |   0.0 |  0.07
Output  | 0.00016898 | 0.00016898 | 0.00016898 |   0.0 |  0.00
Modify  | 0.35629    | 0.35629    | 0.35629    |   0.0 |  0.29
Other   |            | 0.05443    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3148 ave        3148 max        3148 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:       119206 ave      119206 max      119206 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119206
Ave neighs/atom = 59.603
Neighbor list builds = 23
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 = 293.999457021627, Press = 2.18320124025835
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -3142.3401     -3142.3401     -3217.0643     -3217.0643      289.1901       289.1901       42839.575      42839.575      23.430675      23.430675    
     15000  -3142.349      -3142.349      -3218.0467     -3218.0467      292.95784      292.95784      43070.061      43070.061     -584.27739     -584.27739    
Loop time of 123.208 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.701 ns/day, 34.225 hours/ns, 8.116 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.24     | 122.24     | 122.24     |   0.0 | 99.21
Neigh   | 0.47194    | 0.47194    | 0.47194    |   0.0 |  0.38
Comm    | 0.086357   | 0.086357   | 0.086357   |   0.0 |  0.07
Output  | 0.00016827 | 0.00016827 | 0.00016827 |   0.0 |  0.00
Modify  | 0.35604    | 0.35604    | 0.35604    |   0.0 |  0.29
Other   |            | 0.05473    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3104 ave        3104 max        3104 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:       118900 ave      118900 max      118900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118900
Ave neighs/atom = 59.45
Neighbor list builds = 22
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 = 293.929985171408, Press = -0.659280062679546
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -3142.349      -3142.349      -3218.0467     -3218.0467      292.95784      292.95784      43070.061      43070.061     -584.27739     -584.27739    
     16000  -3143.5349     -3143.5349     -3219.588      -3219.588       294.33328      294.33328      42776.265      42776.265      133.01512      133.01512    
Loop time of 123.196 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.701 ns/day, 34.221 hours/ns, 8.117 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.2      | 122.2      | 122.2      |   0.0 | 99.20
Neigh   | 0.49384    | 0.49384    | 0.49384    |   0.0 |  0.40
Comm    | 0.086177   | 0.086177   | 0.086177   |   0.0 |  0.07
Output  | 0.00017041 | 0.00017041 | 0.00017041 |   0.0 |  0.00
Modify  | 0.35638    | 0.35638    | 0.35638    |   0.0 |  0.29
Other   |            | 0.05414    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3154 ave        3154 max        3154 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:       119036 ave      119036 max      119036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119036
Ave neighs/atom = 59.518
Neighbor list builds = 23
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 = 293.717578242457, Press = -2.61736258600626
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -3143.5349     -3143.5349     -3219.588      -3219.588       294.33328      294.33328      42776.265      42776.265      133.01512      133.01512    
     17000  -3140.4428     -3140.4428     -3216.3069     -3216.3069      293.60195      293.60195      42707.917      42707.917      466.4867       466.4867     
Loop time of 123.468 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.700 ns/day, 34.297 hours/ns, 8.099 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.5      | 122.5      | 122.5      |   0.0 | 99.21
Neigh   | 0.47344    | 0.47344    | 0.47344    |   0.0 |  0.38
Comm    | 0.085763   | 0.085763   | 0.085763   |   0.0 |  0.07
Output  | 0.00016969 | 0.00016969 | 0.00016969 |   0.0 |  0.00
Modify  | 0.35633    | 0.35633    | 0.35633    |   0.0 |  0.29
Other   |            | 0.05472    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3129 ave        3129 max        3129 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:       119132 ave      119132 max      119132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119132
Ave neighs/atom = 59.566
Neighbor list builds = 22
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 = 293.519328241337, Press = -0.181309045934935
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -3140.4428     -3140.4428     -3216.3069     -3216.3069      293.60195      293.60195      42707.917      42707.917      466.4867       466.4867     
     18000  -3142.6712     -3142.6712     -3218.1076     -3218.1076      291.94689      291.94689      42868.328      42868.328     -154.916       -154.916      
Loop time of 123.676 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.699 ns/day, 34.354 hours/ns, 8.086 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.68     | 122.68     | 122.68     |   0.0 | 99.20
Neigh   | 0.49484    | 0.49484    | 0.49484    |   0.0 |  0.40
Comm    | 0.087362   | 0.087362   | 0.087362   |   0.0 |  0.07
Output  | 0.0001703  | 0.0001703  | 0.0001703  |   0.0 |  0.00
Modify  | 0.35656    | 0.35656    | 0.35656    |   0.0 |  0.29
Other   |            | 0.05476    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3159 ave        3159 max        3159 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:       119310 ave      119310 max      119310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119310
Ave neighs/atom = 59.655
Neighbor list builds = 23
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 = 293.450148663039, Press = 2.55267114109378
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -3142.6712     -3142.6712     -3218.1076     -3218.1076      291.94689      291.94689      42868.328      42868.328     -154.916       -154.916      
     19000  -3143.7326     -3143.7326     -3218.7961     -3218.7961      290.5033       290.5033       42874.095      42874.095     -170.58994     -170.58994    
Loop time of 123.462 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.700 ns/day, 34.295 hours/ns, 8.100 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.45     | 122.45     | 122.45     |   0.0 | 99.18
Neigh   | 0.51623    | 0.51623    | 0.51623    |   0.0 |  0.42
Comm    | 0.08717    | 0.08717    | 0.08717    |   0.0 |  0.07
Output  | 0.0001687  | 0.0001687  | 0.0001687  |   0.0 |  0.00
Modify  | 0.3566     | 0.3566     | 0.3566     |   0.0 |  0.29
Other   |            | 0.05424    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3098 ave        3098 max        3098 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:       118990 ave      118990 max      118990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118990
Ave neighs/atom = 59.495
Neighbor list builds = 24
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 = 293.586118305694, Press = 0.888467873641866
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -3143.7326     -3143.7326     -3218.7961     -3218.7961      290.5033       290.5033       42874.095      42874.095     -170.58994     -170.58994    
     20000  -3143.6305     -3143.6305     -3218.7543     -3218.7543      290.73668      290.73668      42726.189      42726.189      251.50209      251.50209    
Loop time of 123.506 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.700 ns/day, 34.307 hours/ns, 8.097 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.51     | 122.51     | 122.51     |   0.0 | 99.20
Neigh   | 0.49402    | 0.49402    | 0.49402    |   0.0 |  0.40
Comm    | 0.087486   | 0.087486   | 0.087486   |   0.0 |  0.07
Output  | 0.00017061 | 0.00017061 | 0.00017061 |   0.0 |  0.00
Modify  | 0.35786    | 0.35786    | 0.35786    |   0.0 |  0.29
Other   |            | 0.05435    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3165 ave        3165 max        3165 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:       119348 ave      119348 max      119348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119348
Ave neighs/atom = 59.674
Neighbor list builds = 23
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 = 293.478029241993, Press = 0.553688795830503
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -3143.6305     -3143.6305     -3218.7543     -3218.7543      290.73668      290.73668      42726.189      42726.189      251.50209      251.50209    
     21000  -3142.5021     -3142.5021     -3217.9892     -3217.9892      292.14293      292.14293      42770.97       42770.97       124.72558      124.72558    
Loop time of 123.521 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.699 ns/day, 34.311 hours/ns, 8.096 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.55     | 122.55     | 122.55     |   0.0 | 99.21
Neigh   | 0.47366    | 0.47366    | 0.47366    |   0.0 |  0.38
Comm    | 0.086616   | 0.086616   | 0.086616   |   0.0 |  0.07
Output  | 0.00016963 | 0.00016963 | 0.00016963 |   0.0 |  0.00
Modify  | 0.35748    | 0.35748    | 0.35748    |   0.0 |  0.29
Other   |            | 0.05424    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3142 ave        3142 max        3142 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:       119218 ave      119218 max      119218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119218
Ave neighs/atom = 59.609
Neighbor list builds = 22
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 = 293.36990468123, Press = -0.318673146752728
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -3142.5021     -3142.5021     -3217.9892     -3217.9892      292.14293      292.14293      42770.97       42770.97       124.72558      124.72558    
     22000  -3140.725      -3140.725      -3216.9296     -3216.9296      294.92001      294.92001      42818.359      42818.359      71.003441      71.003441    
Loop time of 123.696 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.698 ns/day, 34.360 hours/ns, 8.084 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.7      | 122.7      | 122.7      |   0.0 | 99.20
Neigh   | 0.49562    | 0.49562    | 0.49562    |   0.0 |  0.40
Comm    | 0.087356   | 0.087356   | 0.087356   |   0.0 |  0.07
Output  | 0.00016984 | 0.00016984 | 0.00016984 |   0.0 |  0.00
Modify  | 0.35698    | 0.35698    | 0.35698    |   0.0 |  0.29
Other   |            | 0.05445    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3178 ave        3178 max        3178 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:       119128 ave      119128 max      119128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119128
Ave neighs/atom = 59.564
Neighbor list builds = 23
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 = 293.252958271528, Press = 1.62840524957373
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -3140.725      -3140.725      -3216.9296     -3216.9296      294.92001      294.92001      42818.359      42818.359      71.003441      71.003441    
     23000  -3144.4274     -3144.4274     -3219.0832     -3219.0832      288.92551      288.92551      42815.325      42815.325     -53.839787     -53.839787    
Loop time of 123.436 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.700 ns/day, 34.288 hours/ns, 8.101 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.46     | 122.46     | 122.46     |   0.0 | 99.21
Neigh   | 0.47327    | 0.47327    | 0.47327    |   0.0 |  0.38
Comm    | 0.08646    | 0.08646    | 0.08646    |   0.0 |  0.07
Output  | 0.0002031  | 0.0002031  | 0.0002031  |   0.0 |  0.00
Modify  | 0.35698    | 0.35698    | 0.35698    |   0.0 |  0.29
Other   |            | 0.05446    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3110 ave        3110 max        3110 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:       119160 ave      119160 max      119160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119160
Ave neighs/atom = 59.58
Neighbor list builds = 22
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
42842.6514322107

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0