# 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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  -3208.5132     -3208.5132     -3294.5961     -3294.5961      333.15         333.15         41144.143      41144.143      2234.7503      2234.7503    
      1000  -3115.9749     -3115.9749     -3202.5171     -3202.5171      334.92743      334.92743      43109.453      43109.453      275.24304      275.24304    
Loop time of 122.944 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.703 ns/day, 34.151 hours/ns, 8.134 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        | 122        | 122        |   0.0 | 99.23
Neigh   | 0.47063    | 0.47063    | 0.47063    |   0.0 |  0.38
Comm    | 0.084349   | 0.084349   | 0.084349   |   0.0 |  0.07
Output  | 0.00021246 | 0.00021246 | 0.00021246 |   0.0 |  0.00
Modify  | 0.33699    | 0.33699    | 0.33699    |   0.0 |  0.27
Other   |            | 0.05438    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3147 ave        3147 max        3147 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:       119194 ave      119194 max      119194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119194
Ave neighs/atom = 59.597
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   
      1000  -3115.9749     -3115.9749     -3202.5171     -3202.5171      334.92743      334.92743      43109.453      43109.453      275.24304      275.24304    
      2000  -3123.397      -3123.397      -3210.3628     -3210.3628      336.56668      336.56668      43072.701      43072.701      39.274145      39.274145    
Loop time of 123.861 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.698 ns/day, 34.406 hours/ns, 8.074 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    | 122.85     | 122.85     | 122.85     |   0.0 | 99.18
Neigh   | 0.53806    | 0.53806    | 0.53806    |   0.0 |  0.43
Comm    | 0.086384   | 0.086384   | 0.086384   |   0.0 |  0.07
Output  | 0.00021543 | 0.00021543 | 0.00021543 |   0.0 |  0.00
Modify  | 0.33662    | 0.33662    | 0.33662    |   0.0 |  0.27
Other   |            | 0.05417    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3155 ave        3155 max        3155 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:       119076 ave      119076 max      119076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119076
Ave neighs/atom = 59.538
Neighbor list builds = 25
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  -3123.397      -3123.397      -3210.3628     -3210.3628      336.56668      336.56668      43072.701      43072.701      39.274145      39.274145    
      3000  -3117.827      -3117.827      -3203.507      -3203.507       331.59032      331.59032      43302.535      43302.535     -281.77726     -281.77726    
Loop time of 123.835 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.698 ns/day, 34.399 hours/ns, 8.075 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    | 122.84     | 122.84     | 122.84     |   0.0 | 99.20
Neigh   | 0.51602    | 0.51602    | 0.51602    |   0.0 |  0.42
Comm    | 0.086567   | 0.086567   | 0.086567   |   0.0 |  0.07
Output  | 0.00020883 | 0.00020883 | 0.00020883 |   0.0 |  0.00
Modify  | 0.33733    | 0.33733    | 0.33733    |   0.0 |  0.27
Other   |            | 0.05432    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3143 ave        3143 max        3143 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:       118876 ave      118876 max      118876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118876
Ave neighs/atom = 59.438
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 = 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  -3117.827      -3117.827      -3203.507      -3203.507       331.59032      331.59032      43302.535      43302.535     -281.77726     -281.77726    
      4000  -3122.9982     -3122.9982     -3207.7804     -3207.7804      328.11597      328.11597      43102.119      43102.119      6.1333262      6.1333262    
Loop time of 123.6 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.699 ns/day, 34.333 hours/ns, 8.091 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    | 122.61     | 122.61     | 122.61     |   0.0 | 99.20
Neigh   | 0.51515    | 0.51515    | 0.51515    |   0.0 |  0.42
Comm    | 0.085859   | 0.085859   | 0.085859   |   0.0 |  0.07
Output  | 0.00020633 | 0.00020633 | 0.00020633 |   0.0 |  0.00
Modify  | 0.33559    | 0.33559    | 0.33559    |   0.0 |  0.27
Other   |            | 0.05397    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3114 ave        3114 max        3114 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:       119170 ave      119170 max      119170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119170
Ave neighs/atom = 59.585
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 = 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  -3122.9982     -3122.9982     -3207.7804     -3207.7804      328.11597      328.11597      43102.119      43102.119      6.1333262      6.1333262    
      5000  -3117.2681     -3117.2681     -3203.8814     -3203.8814      335.2026       335.2026       43255.979      43255.979     -179.71849     -179.71849    
Loop time of 123.473 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.700 ns/day, 34.298 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    | 122.46     | 122.46     | 122.46     |   0.0 | 99.18
Neigh   | 0.53933    | 0.53933    | 0.53933    |   0.0 |  0.44
Comm    | 0.085838   | 0.085838   | 0.085838   |   0.0 |  0.07
Output  | 0.0001704  | 0.0001704  | 0.0001704  |   0.0 |  0.00
Modify  | 0.3377     | 0.3377     | 0.3377     |   0.0 |  0.27
Other   |            | 0.05419    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3155 ave        3155 max        3155 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:       118956 ave      118956 max      118956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118956
Ave neighs/atom = 59.478
Neighbor list builds = 25
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 = 333.397494663676, Press = -134.378806599537
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   
      5000  -3117.2681     -3117.2681     -3203.8814     -3203.8814      335.2026       335.2026       43255.979      43255.979     -179.71849     -179.71849    
      6000  -3118.5143     -3118.5143     -3204.6918     -3204.6918      333.516        333.516        43204.604      43204.604     -51.100398     -51.100398    
Loop time of 125.321 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.689 ns/day, 34.811 hours/ns, 7.980 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    | 124.29     | 124.29     | 124.29     |   0.0 | 99.18
Neigh   | 0.52372    | 0.52372    | 0.52372    |   0.0 |  0.42
Comm    | 0.089133   | 0.089133   | 0.089133   |   0.0 |  0.07
Output  | 0.0001713  | 0.0001713  | 0.0001713  |   0.0 |  0.00
Modify  | 0.36105    | 0.36105    | 0.36105    |   0.0 |  0.29
Other   |            | 0.05283    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3131 ave        3131 max        3131 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:       118954 ave      118954 max      118954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118954
Ave neighs/atom = 59.477
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 = 336.474871622454, Press = -20.8296805580949
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  -3118.5143     -3118.5143     -3204.6918     -3204.6918      333.516        333.516        43204.604      43204.604     -51.100398     -51.100398    
      7000  -3120.748      -3120.748      -3204.4649     -3204.4649      323.99305      323.99305      43178.435      43178.435     -80.325484     -80.325484    
Loop time of 125.668 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.688 ns/day, 34.908 hours/ns, 7.957 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    | 124.64     | 124.64     | 124.64     |   0.0 | 99.18
Neigh   | 0.5234     | 0.5234     | 0.5234     |   0.0 |  0.42
Comm    | 0.090571   | 0.090571   | 0.090571   |   0.0 |  0.07
Output  | 0.00017956 | 0.00017956 | 0.00017956 |   0.0 |  0.00
Modify  | 0.36175    | 0.36175    | 0.36175    |   0.0 |  0.29
Other   |            | 0.05277    |            |       |  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:       119044 ave      119044 max      119044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119044
Ave neighs/atom = 59.522
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 = 334.888579502139, Press = 6.53185075049674
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  -3120.748      -3120.748      -3204.4649     -3204.4649      323.99305      323.99305      43178.435      43178.435     -80.325484     -80.325484    
      8000  -3119.8        -3119.8        -3206.0458     -3206.0458      333.78024      333.78024      43236.409      43236.409     -256.25696     -256.25696    
Loop time of 124.416 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.694 ns/day, 34.560 hours/ns, 8.038 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    | 123.38     | 123.38     | 123.38     |   0.0 | 99.16
Neigh   | 0.53977    | 0.53977    | 0.53977    |   0.0 |  0.43
Comm    | 0.088155   | 0.088155   | 0.088155   |   0.0 |  0.07
Output  | 0.00016767 | 0.00016767 | 0.00016767 |   0.0 |  0.00
Modify  | 0.35894    | 0.35894    | 0.35894    |   0.0 |  0.29
Other   |            | 0.05353    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3135 ave        3135 max        3135 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:       118992 ave      118992 max      118992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118992
Ave neighs/atom = 59.496
Neighbor list builds = 25
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 = 335.208517124475, Press = -8.26619966826818
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  -3119.8        -3119.8        -3206.0458     -3206.0458      333.78024      333.78024      43236.409      43236.409     -256.25696     -256.25696    
      9000  -3121.3669     -3121.3669     -3206.9189     -3206.9189      331.09485      331.09485      43358.812      43358.812     -678.35759     -678.35759    
Loop time of 123.885 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.697 ns/day, 34.412 hours/ns, 8.072 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    | 122.85     | 122.85     | 122.85     |   0.0 | 99.16
Neigh   | 0.53741    | 0.53741    | 0.53741    |   0.0 |  0.43
Comm    | 0.086567   | 0.086567   | 0.086567   |   0.0 |  0.07
Output  | 0.00017003 | 0.00017003 | 0.00017003 |   0.0 |  0.00
Modify  | 0.35674    | 0.35674    | 0.35674    |   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:           3119 ave        3119 max        3119 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:       118962 ave      118962 max      118962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118962
Ave neighs/atom = 59.481
Neighbor list builds = 25
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 = 334.836874861581, Press = -3.71600219121874
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  -3121.3669     -3121.3669     -3206.9189     -3206.9189      331.09485      331.09485      43358.812      43358.812     -678.35759     -678.35759    
     10000  -3119.1965     -3119.1965     -3207.7332     -3207.7332      342.64622      342.64622      43332.422      43332.422     -556.19725     -556.19725    
Loop time of 123.897 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.697 ns/day, 34.416 hours/ns, 8.071 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    | 122.88     | 122.88     | 122.88     |   0.0 | 99.18
Neigh   | 0.51612    | 0.51612    | 0.51612    |   0.0 |  0.42
Comm    | 0.085919   | 0.085919   | 0.085919   |   0.0 |  0.07
Output  | 0.00016969 | 0.00016969 | 0.00016969 |   0.0 |  0.00
Modify  | 0.3584     | 0.3584     | 0.3584     |   0.0 |  0.29
Other   |            | 0.05428    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3147 ave        3147 max        3147 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:       118864 ave      118864 max      118864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118864
Ave neighs/atom = 59.432
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 = 334.58244467126, Press = -8.93969155053308
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  -3119.1965     -3119.1965     -3207.7332     -3207.7332      342.64622      342.64622      43332.422      43332.422     -556.19725     -556.19725    
     11000  -3123.6117     -3123.6117     -3207.4885     -3207.4885      324.61199      324.61199      43086.181      43086.181      32.436557      32.436557    
Loop time of 123.812 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.698 ns/day, 34.392 hours/ns, 8.077 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    | 122.78     | 122.78     | 122.78     |   0.0 | 99.16
Neigh   | 0.53709    | 0.53709    | 0.53709    |   0.0 |  0.43
Comm    | 0.086656   | 0.086656   | 0.086656   |   0.0 |  0.07
Output  | 0.00016955 | 0.00016955 | 0.00016955 |   0.0 |  0.00
Modify  | 0.35693    | 0.35693    | 0.35693    |   0.0 |  0.29
Other   |            | 0.05397    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3137 ave        3137 max        3137 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:       119060 ave      119060 max      119060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119060
Ave neighs/atom = 59.53
Neighbor list builds = 25
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 = 334.136808406488, Press = -8.18620908883145
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  -3123.6117     -3123.6117     -3207.4885     -3207.4885      324.61199      324.61199      43086.181      43086.181      32.436557      32.436557    
     12000  -3118.8058     -3118.8058     -3205.0815     -3205.0815      333.8959       333.8959       43164.585      43164.585      4.1565486      4.1565486    
Loop time of 123.866 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.698 ns/day, 34.407 hours/ns, 8.073 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    | 122.83     | 122.83     | 122.83     |   0.0 | 99.16
Neigh   | 0.5371     | 0.5371     | 0.5371     |   0.0 |  0.43
Comm    | 0.086508   | 0.086508   | 0.086508   |   0.0 |  0.07
Output  | 0.00016665 | 0.00016665 | 0.00016665 |   0.0 |  0.00
Modify  | 0.35789    | 0.35789    | 0.35789    |   0.0 |  0.29
Other   |            | 0.05407    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3162 ave        3162 max        3162 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:       119042 ave      119042 max      119042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119042
Ave neighs/atom = 59.521
Neighbor list builds = 25
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 = 333.740009110536, Press = -7.34192070734279
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  -3118.8058     -3118.8058     -3205.0815     -3205.0815      333.8959       333.8959       43164.585      43164.585      4.1565486      4.1565486    
     13000  -3120.4986     -3120.4986     -3208.6228     -3208.6228      341.04983      341.04983      42979.273      42979.273      357.73894      357.73894    
Loop time of 123.95 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.697 ns/day, 34.431 hours/ns, 8.068 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    | 122.91     | 122.91     | 122.91     |   0.0 | 99.16
Neigh   | 0.53763    | 0.53763    | 0.53763    |   0.0 |  0.43
Comm    | 0.086251   | 0.086251   | 0.086251   |   0.0 |  0.07
Output  | 0.00016964 | 0.00016964 | 0.00016964 |   0.0 |  0.00
Modify  | 0.35818    | 0.35818    | 0.35818    |   0.0 |  0.29
Other   |            | 0.05427    |            |       |  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:       118978 ave      118978 max      118978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118978
Ave neighs/atom = 59.489
Neighbor list builds = 25
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 = 333.661440015421, Press = -4.26416424007123
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  -3120.4986     -3120.4986     -3208.6228     -3208.6228      341.04983      341.04983      42979.273      42979.273      357.73894      357.73894    
     14000  -3118.9553     -3118.9553     -3206.1722     -3206.1722      337.5384       337.5384       43105.798      43105.798      132.05829      132.05829    
Loop time of 123.862 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.698 ns/day, 34.406 hours/ns, 8.074 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    | 122.83     | 122.83     | 122.83     |   0.0 | 99.16
Neigh   | 0.53722    | 0.53722    | 0.53722    |   0.0 |  0.43
Comm    | 0.086273   | 0.086273   | 0.086273   |   0.0 |  0.07
Output  | 0.00017026 | 0.00017026 | 0.00017026 |   0.0 |  0.00
Modify  | 0.3578     | 0.3578     | 0.3578     |   0.0 |  0.29
Other   |            | 0.05462    |            |       |  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:       119114 ave      119114 max      119114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119114
Ave neighs/atom = 59.557
Neighbor list builds = 25
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 = 333.615541347707, Press = -1.0752868184477
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  -3118.9553     -3118.9553     -3206.1722     -3206.1722      337.5384       337.5384       43105.798      43105.798      132.05829      132.05829    
     15000  -3122.3165     -3122.3165     -3207.7425     -3207.7425      330.60776      330.60776      43047.215      43047.215      165.62706      165.62706    
Loop time of 123.905 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.697 ns/day, 34.418 hours/ns, 8.071 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    | 122.87     | 122.87     | 122.87     |   0.0 | 99.17
Neigh   | 0.53666    | 0.53666    | 0.53666    |   0.0 |  0.43
Comm    | 0.086207   | 0.086207   | 0.086207   |   0.0 |  0.07
Output  | 0.00021033 | 0.00021033 | 0.00021033 |   0.0 |  0.00
Modify  | 0.35675    | 0.35675    | 0.35675    |   0.0 |  0.29
Other   |            | 0.05408    |            |       |  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:       119150 ave      119150 max      119150 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119150
Ave neighs/atom = 59.575
Neighbor list builds = 25
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 = 333.350865149081, Press = 4.85584718110339
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  -3122.3165     -3122.3165     -3207.7425     -3207.7425      330.60776      330.60776      43047.215      43047.215      165.62706      165.62706    
     16000  -3121.0572     -3121.0572     -3205.7606     -3205.7606      327.81104      327.81104      43118.032      43118.032      44.513497      44.513497    
Loop time of 123.648 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.699 ns/day, 34.347 hours/ns, 8.087 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    | 122.61     | 122.61     | 122.61     |   0.0 | 99.16
Neigh   | 0.53714    | 0.53714    | 0.53714    |   0.0 |  0.43
Comm    | 0.086251   | 0.086251   | 0.086251   |   0.0 |  0.07
Output  | 0.00016931 | 0.00016931 | 0.00016931 |   0.0 |  0.00
Modify  | 0.35716    | 0.35716    | 0.35716    |   0.0 |  0.29
Other   |            | 0.05413    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3162 ave        3162 max        3162 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:       119184 ave      119184 max      119184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119184
Ave neighs/atom = 59.592
Neighbor list builds = 25
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
43147.753058767

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0