# 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 = 0.003 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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  -3229.1844     -3229.1844     -3294.5961     -3294.5961      253.15         253.15         41144.143      41144.143      1698.116       1698.116     
      1000  -3163.9595     -3163.9595     -3228.0745     -3228.0745      248.13172      248.13172      42704.135      42704.135     -402.51463     -402.51463    
Loop time of 124.086 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.696 ns/day, 34.468 hours/ns, 8.059 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    | 123.24     | 123.24     | 123.24     |   0.0 | 99.31
Neigh   | 0.36502    | 0.36502    | 0.36502    |   0.0 |  0.29
Comm    | 0.084719   | 0.084719   | 0.084719   |   0.0 |  0.07
Output  | 0.00021672 | 0.00021672 | 0.00021672 |   0.0 |  0.00
Modify  | 0.34617    | 0.34617    | 0.34617    |   0.0 |  0.28
Other   |            | 0.0541     |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3128 ave        3128 max        3128 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:       119104 ave      119104 max      119104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119104
Ave neighs/atom = 59.552
Neighbor list builds = 17
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  -3163.9595     -3163.9595     -3228.0745     -3228.0745      248.13172      248.13172      42704.135      42704.135     -402.51463     -402.51463    
      2000  -3164.3652     -3164.3652     -3230.0827     -3230.0827      254.33351      254.33351      42493.529      42493.529      159.29038      159.29038    
Loop time of 123.241 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.701 ns/day, 34.234 hours/ns, 8.114 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    | 122.32     | 122.32     | 122.32     |   0.0 | 99.25
Neigh   | 0.45086    | 0.45086    | 0.45086    |   0.0 |  0.37
Comm    | 0.084163   | 0.084163   | 0.084163   |   0.0 |  0.07
Output  | 0.00020759 | 0.00020759 | 0.00020759 |   0.0 |  0.00
Modify  | 0.33482    | 0.33482    | 0.33482    |   0.0 |  0.27
Other   |            | 0.0536     |            |       |  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:       119180 ave      119180 max      119180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119180
Ave neighs/atom = 59.59
Neighbor list builds = 21
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  -3164.3652     -3164.3652     -3230.0827     -3230.0827      254.33351      254.33351      42493.529      42493.529      159.29038      159.29038    
      3000  -3164.5934     -3164.5934     -3229.3715     -3229.3715      250.69801      250.69801      42540.218      42540.218      21.162849      21.162849    
Loop time of 123.454 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.700 ns/day, 34.293 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    | 122.53     | 122.53     | 122.53     |   0.0 | 99.25
Neigh   | 0.4525     | 0.4525     | 0.4525     |   0.0 |  0.37
Comm    | 0.084112   | 0.084112   | 0.084112   |   0.0 |  0.07
Output  | 0.00020907 | 0.00020907 | 0.00020907 |   0.0 |  0.00
Modify  | 0.33578    | 0.33578    | 0.33578    |   0.0 |  0.27
Other   |            | 0.05343    |            |       |  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:       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 = 21
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  -3164.5934     -3164.5934     -3229.3715     -3229.3715      250.69801      250.69801      42540.218      42540.218      21.162849      21.162849    
      4000  -3163.1536     -3163.1536     -3229.0436     -3229.0436      255.00109      255.00109      42615.076      42615.076     -141.94387     -141.94387    
Loop time of 123.498 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.700 ns/day, 34.305 hours/ns, 8.097 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    | 122.59     | 122.59     | 122.59     |   0.0 | 99.27
Neigh   | 0.43083    | 0.43083    | 0.43083    |   0.0 |  0.35
Comm    | 0.083878   | 0.083878   | 0.083878   |   0.0 |  0.07
Output  | 0.0002081  | 0.0002081  | 0.0002081  |   0.0 |  0.00
Modify  | 0.33548    | 0.33548    | 0.33548    |   0.0 |  0.27
Other   |            | 0.05379    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3133 ave        3133 max        3133 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 = 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   
      4000  -3163.1536     -3163.1536     -3229.0436     -3229.0436      255.00109      255.00109      42615.076      42615.076     -141.94387     -141.94387    
      5000  -3164.7869     -3164.7869     -3230.7357     -3230.7357      255.22855      255.22855      42461.69       42461.69       156.39857      156.39857    
Loop time of 123.414 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.700 ns/day, 34.282 hours/ns, 8.103 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    | 122.49     | 122.49     | 122.49     |   0.0 | 99.25
Neigh   | 0.45193    | 0.45193    | 0.45193    |   0.0 |  0.37
Comm    | 0.084944   | 0.084944   | 0.084944   |   0.0 |  0.07
Output  | 0.00016863 | 0.00016863 | 0.00016863 |   0.0 |  0.00
Modify  | 0.33739    | 0.33739    | 0.33739    |   0.0 |  0.27
Other   |            | 0.05353    |            |       |  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:       119182 ave      119182 max      119182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119182
Ave neighs/atom = 59.591
Neighbor list builds = 21
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 = 253.904148092025, Press = 83.4821090416422
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  -3164.7869     -3164.7869     -3230.7357     -3230.7357      255.22855      255.22855      42461.69       42461.69       156.39857      156.39857    
      6000  -3165.2689     -3165.2689     -3229.8972     -3229.8972      250.11823      250.11823      42554.668      42554.668     -92.460075     -92.460075    
Loop time of 123.645 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.699 ns/day, 34.346 hours/ns, 8.088 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    | 122.72     | 122.72     | 122.72     |   0.0 | 99.25
Neigh   | 0.42981    | 0.42981    | 0.42981    |   0.0 |  0.35
Comm    | 0.084129   | 0.084129   | 0.084129   |   0.0 |  0.07
Output  | 0.0001676  | 0.0001676  | 0.0001676  |   0.0 |  0.00
Modify  | 0.35605    | 0.35605    | 0.35605    |   0.0 |  0.29
Other   |            | 0.05352    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3168 ave        3168 max        3168 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 = 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 = 250.985840981427, Press = 31.7577577906766
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  -3165.2689     -3165.2689     -3229.8972     -3229.8972      250.11823      250.11823      42554.668      42554.668     -92.460075     -92.460075    
      7000  -3161.1001     -3161.1001     -3227.2518     -3227.2518      256.01387      256.01387      42638.349      42638.349     -149.49651     -149.49651    
Loop time of 123.625 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.699 ns/day, 34.340 hours/ns, 8.089 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    | 122.7      | 122.7      | 122.7      |   0.0 | 99.25
Neigh   | 0.43096    | 0.43096    | 0.43096    |   0.0 |  0.35
Comm    | 0.084152   | 0.084152   | 0.084152   |   0.0 |  0.07
Output  | 0.00016729 | 0.00016729 | 0.00016729 |   0.0 |  0.00
Modify  | 0.35598    | 0.35598    | 0.35598    |   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:           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:       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 = 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 = 252.370512577151, Press = -3.67662623962483
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  -3161.1001     -3161.1001     -3227.2518     -3227.2518      256.01387      256.01387      42638.349      42638.349     -149.49651     -149.49651    
      8000  -3165.8355     -3165.8355     -3231.5659     -3231.5659      254.38338      254.38338      42403.879      42403.879      264.22471      264.22471    
Loop time of 123.694 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.698 ns/day, 34.360 hours/ns, 8.084 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    | 122.75     | 122.75     | 122.75     |   0.0 | 99.24
Neigh   | 0.45176    | 0.45176    | 0.45176    |   0.0 |  0.37
Comm    | 0.084114   | 0.084114   | 0.084114   |   0.0 |  0.07
Output  | 0.00016684 | 0.00016684 | 0.00016684 |   0.0 |  0.00
Modify  | 0.35709    | 0.35709    | 0.35709    |   0.0 |  0.29
Other   |            | 0.05282    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3134 ave        3134 max        3134 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:       119162 ave      119162 max      119162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119162
Ave neighs/atom = 59.581
Neighbor list builds = 21
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 = 252.672908408649, Press = 6.49797204239719
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  -3165.8355     -3165.8355     -3231.5659     -3231.5659      254.38338      254.38338      42403.879      42403.879      264.22471      264.22471    
      9000  -3163.8082     -3163.8082     -3227.6178     -3227.6178      246.94979      246.94979      42642.616      42642.616     -311.88944     -311.88944    
Loop time of 123.185 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.701 ns/day, 34.218 hours/ns, 8.118 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    | 122.26     | 122.26     | 122.26     |   0.0 | 99.25
Neigh   | 0.42935    | 0.42935    | 0.42935    |   0.0 |  0.35
Comm    | 0.084403   | 0.084403   | 0.084403   |   0.0 |  0.07
Output  | 0.00016897 | 0.00016897 | 0.00016897 |   0.0 |  0.00
Modify  | 0.3539     | 0.3539     | 0.3539     |   0.0 |  0.29
Other   |            | 0.05304    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3141 ave        3141 max        3141 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:       119130 ave      119130 max      119130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119130
Ave neighs/atom = 59.565
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 = 252.336301397106, Press = 3.91577586480552
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  -3163.8082     -3163.8082     -3227.6178     -3227.6178      246.94979      246.94979      42642.616      42642.616     -311.88944     -311.88944    
     10000  -3163.9369     -3163.9369     -3228.9963     -3228.9963      251.78673      251.78673      42436.519      42436.519      348.66007      348.66007    
Loop time of 123.059 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.702 ns/day, 34.183 hours/ns, 8.126 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    | 122.11     | 122.11     | 122.11     |   0.0 | 99.23
Neigh   | 0.45254    | 0.45254    | 0.45254    |   0.0 |  0.37
Comm    | 0.084358   | 0.084358   | 0.084358   |   0.0 |  0.07
Output  | 0.00020281 | 0.00020281 | 0.00020281 |   0.0 |  0.00
Modify  | 0.3552     | 0.3552     | 0.3552     |   0.0 |  0.29
Other   |            | 0.05341    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3169 ave        3169 max        3169 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:       119208 ave      119208 max      119208 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119208
Ave neighs/atom = 59.604
Neighbor list builds = 21
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 = 252.607305195918, Press = 3.09022185810986
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  -3163.9369     -3163.9369     -3228.9963     -3228.9963      251.78673      251.78673      42436.519      42436.519      348.66007      348.66007    
     11000  -3163.3928     -3163.3928     -3229.1164     -3229.1164      254.35702      254.35702      42675.169      42675.169     -316.39243     -316.39243    
Loop time of 123.098 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.702 ns/day, 34.194 hours/ns, 8.124 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    | 122.15     | 122.15     | 122.15     |   0.0 | 99.23
Neigh   | 0.45056    | 0.45056    | 0.45056    |   0.0 |  0.37
Comm    | 0.084085   | 0.084085   | 0.084085   |   0.0 |  0.07
Output  | 0.00016743 | 0.00016743 | 0.00016743 |   0.0 |  0.00
Modify  | 0.35546    | 0.35546    | 0.35546    |   0.0 |  0.29
Other   |            | 0.05362    |            |       |  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:       118938 ave      118938 max      118938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118938
Ave neighs/atom = 59.469
Neighbor list builds = 21
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 = 252.830109905144, Press = 1.39714243353771
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  -3163.3928     -3163.3928     -3229.1164     -3229.1164      254.35702      254.35702      42675.169      42675.169     -316.39243     -316.39243    
     12000  -3165.1008     -3165.1008     -3230.7541     -3230.7541      254.08522      254.08522      42475.738      42475.738      176.957        176.957      
Loop time of 123.067 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.702 ns/day, 34.185 hours/ns, 8.126 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    | 122.15     | 122.15     | 122.15     |   0.0 | 99.25
Neigh   | 0.42888    | 0.42888    | 0.42888    |   0.0 |  0.35
Comm    | 0.083987   | 0.083987   | 0.083987   |   0.0 |  0.07
Output  | 0.00016777 | 0.00016777 | 0.00016777 |   0.0 |  0.00
Modify  | 0.35522    | 0.35522    | 0.35522    |   0.0 |  0.29
Other   |            | 0.0533     |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3141 ave        3141 max        3141 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:       119144 ave      119144 max      119144 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119144
Ave neighs/atom = 59.572
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 = 252.849000524259, Press = 0.140148640843554
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  -3165.1008     -3165.1008     -3230.7541     -3230.7541      254.08522      254.08522      42475.738      42475.738      176.957        176.957      
     13000  -3159.4559     -3159.4559     -3225.366      -3225.366       255.07891      255.07891      42683.69       42683.69      -134.1249      -134.1249     
Loop time of 123.352 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.700 ns/day, 34.264 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    | 122.41     | 122.41     | 122.41     |   0.0 | 99.23
Neigh   | 0.45058    | 0.45058    | 0.45058    |   0.0 |  0.37
Comm    | 0.084584   | 0.084584   | 0.084584   |   0.0 |  0.07
Output  | 0.00016911 | 0.00016911 | 0.00016911 |   0.0 |  0.00
Modify  | 0.35559    | 0.35559    | 0.35559    |   0.0 |  0.29
Other   |            | 0.05301    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3150 ave        3150 max        3150 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:       119096 ave      119096 max      119096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119096
Ave neighs/atom = 59.548
Neighbor list builds = 21
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 = 252.962489771018, Press = 5.12626151705158
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  -3159.4559     -3159.4559     -3225.366      -3225.366       255.07891      255.07891      42683.69       42683.69      -134.1249      -134.1249     
     14000  -3164.3423     -3164.3423     -3229.5262     -3229.5262      252.26867      252.26867      42651.612      42651.612     -336.82399     -336.82399    
Loop time of 123.061 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.702 ns/day, 34.184 hours/ns, 8.126 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    | 122.12     | 122.12     | 122.12     |   0.0 | 99.23
Neigh   | 0.45102    | 0.45102    | 0.45102    |   0.0 |  0.37
Comm    | 0.084238   | 0.084238   | 0.084238   |   0.0 |  0.07
Output  | 0.00016807 | 0.00016807 | 0.00016807 |   0.0 |  0.00
Modify  | 0.35484    | 0.35484    | 0.35484    |   0.0 |  0.29
Other   |            | 0.05369    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3192 ave        3192 max        3192 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:       119032 ave      119032 max      119032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119032
Ave neighs/atom = 59.516
Neighbor list builds = 21
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 = 253.069746190159, Press = -2.44119697629903
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   
     14000  -3164.3423     -3164.3423     -3229.5262     -3229.5262      252.26867      252.26867      42651.612      42651.612     -336.82399     -336.82399    
     15000  -3163.6264     -3163.6264     -3228.7968     -3228.7968      252.21624      252.21624      42351.625      42351.625      576.21561      576.21561    
Loop time of 123.373 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.700 ns/day, 34.270 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    | 122.43     | 122.43     | 122.43     |   0.0 | 99.23
Neigh   | 0.45072    | 0.45072    | 0.45072    |   0.0 |  0.37
Comm    | 0.084515   | 0.084515   | 0.084515   |   0.0 |  0.07
Output  | 0.00020319 | 0.00020319 | 0.00020319 |   0.0 |  0.00
Modify  | 0.3556     | 0.3556     | 0.3556     |   0.0 |  0.29
Other   |            | 0.05371    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3169 ave        3169 max        3169 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:       119290 ave      119290 max      119290 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119290
Ave neighs/atom = 59.645
Neighbor list builds = 21
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 = 252.977480692546, Press = 2.57183170000522
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  -3163.6264     -3163.6264     -3228.7968     -3228.7968      252.21624      252.21624      42351.625      42351.625      576.21561      576.21561    
     16000  -3168.5193     -3168.5193     -3231.2896     -3231.2896      242.92731      242.92731      42677.912      42677.912     -490.64881     -490.64881    
Loop time of 123.103 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.702 ns/day, 34.195 hours/ns, 8.123 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 | 99.23
Neigh   | 0.44964    | 0.44964    | 0.44964    |   0.0 |  0.37
Comm    | 0.084766   | 0.084766   | 0.084766   |   0.0 |  0.07
Output  | 0.00016831 | 0.00016831 | 0.00016831 |   0.0 |  0.00
Modify  | 0.35522    | 0.35522    | 0.35522    |   0.0 |  0.29
Other   |            | 0.0535     |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3100 ave        3100 max        3100 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:       118948 ave      118948 max      118948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118948
Ave neighs/atom = 59.474
Neighbor list builds = 21
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 = 252.944743820142, Press = 1.61130012915705
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  -3168.5193     -3168.5193     -3231.2896     -3231.2896      242.92731      242.92731      42677.912      42677.912     -490.64881     -490.64881    
     17000  -3164.8836     -3164.8836     -3230.3475     -3230.3475      253.35213      253.35213      42400.408      42400.408      372.29099      372.29099    
Loop time of 123.038 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.702 ns/day, 34.177 hours/ns, 8.128 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    | 122.07     | 122.07     | 122.07     |   0.0 | 99.21
Neigh   | 0.47257    | 0.47257    | 0.47257    |   0.0 |  0.38
Comm    | 0.084853   | 0.084853   | 0.084853   |   0.0 |  0.07
Output  | 0.00016917 | 0.00016917 | 0.00016917 |   0.0 |  0.00
Modify  | 0.35581    | 0.35581    | 0.35581    |   0.0 |  0.29
Other   |            | 0.05354    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3153 ave        3153 max        3153 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:       119164 ave      119164 max      119164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119164
Ave neighs/atom = 59.582
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 = 252.933340757134, Press = -0.545138849579345
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  -3164.8836     -3164.8836     -3230.3475     -3230.3475      253.35213      253.35213      42400.408      42400.408      372.29099      372.29099    
     18000  -3161.2818     -3161.2818     -3227.3616     -3227.3616      255.73548      255.73548      42542.327      42542.327      129.48325      129.48325    
Loop time of 123.108 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.702 ns/day, 34.197 hours/ns, 8.123 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 | 99.23
Neigh   | 0.45034    | 0.45034    | 0.45034    |   0.0 |  0.37
Comm    | 0.084276   | 0.084276   | 0.084276   |   0.0 |  0.07
Output  | 0.00016811 | 0.00016811 | 0.00016811 |   0.0 |  0.00
Modify  | 0.35571    | 0.35571    | 0.35571    |   0.0 |  0.29
Other   |            | 0.0532     |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3152 ave        3152 max        3152 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:       119110 ave      119110 max      119110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119110
Ave neighs/atom = 59.555
Neighbor list builds = 21
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 = 253.089621070561, Press = 2.99427813990825
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  -3161.2818     -3161.2818     -3227.3616     -3227.3616      255.73548      255.73548      42542.327      42542.327      129.48325      129.48325    
     19000  -3165.0169     -3165.0169     -3231.011      -3231.011       255.40388      255.40388      42551.203      42551.203     -65.51107      -65.51107     
Loop time of 122.818 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.703 ns/day, 34.116 hours/ns, 8.142 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    | 121.87     | 121.87     | 121.87     |   0.0 | 99.23
Neigh   | 0.45072    | 0.45072    | 0.45072    |   0.0 |  0.37
Comm    | 0.084599   | 0.084599   | 0.084599   |   0.0 |  0.07
Output  | 0.0001688  | 0.0001688  | 0.0001688  |   0.0 |  0.00
Modify  | 0.35548    | 0.35548    | 0.35548    |   0.0 |  0.29
Other   |            | 0.05352    |            |       |  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:       118968 ave      118968 max      118968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118968
Ave neighs/atom = 59.484
Neighbor list builds = 21
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
42549.3814050664

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0