# 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 3.031088910996914*${_u_distance}
variable latticeconst_converted equal 3.031088910996914*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.03108891099691
Lattice spacing in x,y,z = 3.0310889 3.0310889 3.0310889
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (30.310889 30.310889 30.310889)
  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 (30.310889 30.310889 30.310889)
  create_atoms CPU = 0.002 seconds

variable mass_converted equal 50.9415*${_u_mass}
variable mass_converted equal 50.9415*1

kim_interactions V

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

kim interactions V
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_ShimLeeFleury_2011_VH__MO_072444764353_002
pair_coeff * * V
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 50.9415

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 27848.1293284656    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 27848.1293284656/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 27848.1293284656/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 27848.1293284656/(1*1*${_u_distance})
variable      V0_metal equal 27848.1293284656/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 27848.1293284656*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 27848.1293284656 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_072444764353_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
  ghost atom cutoff = 6
  binsize = 3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      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  -10534.588     -10534.588     -10600         -10600          253.15         253.15         27848.129      27848.129      2508.873       2508.873     
      1000  -10464.472     -10464.472     -10534.768     -10534.768      272.05346      272.05346      27998.174      27998.174      653.80248      653.80248    
Loop time of 94.9845 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.910 ns/day, 26.385 hours/ns, 10.528 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.506     | 94.506     | 94.506     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074798   | 0.074798   | 0.074798   |   0.0 |  0.08
Output  | 0.00021306 | 0.00021306 | 0.00021306 |   0.0 |  0.00
Modify  | 0.34682    | 0.34682    | 0.34682    |   0.0 |  0.37
Other   |            | 0.05649    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      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  -10464.472     -10464.472     -10534.768     -10534.768      272.05346      272.05346      27998.174      27998.174      653.80248      653.80248    
      2000  -10466.635     -10466.635     -10535.161     -10535.161      265.20106      265.20106      28035.118      28035.118     -1284.9472     -1284.9472    
Loop time of 100.343 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.861 ns/day, 27.873 hours/ns, 9.966 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.853     | 99.853     | 99.853     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079032   | 0.079032   | 0.079032   |   0.0 |  0.08
Output  | 0.00020439 | 0.00020439 | 0.00020439 |   0.0 |  0.00
Modify  | 0.3539     | 0.3539     | 0.3539     |   0.0 |  0.35
Other   |            | 0.05683    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3115 ave        3115 max        3115 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:       118730 ave      118730 max      118730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118730
Ave neighs/atom = 59.365
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      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  -10466.635     -10466.635     -10535.161     -10535.161      265.20106      265.20106      28035.118      28035.118     -1284.9472     -1284.9472    
      3000  -10466.786     -10466.786     -10531.076     -10531.076      248.8123       248.8123       28037.991      28037.991     -1099.0651     -1099.0651    
Loop time of 101.065 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.855 ns/day, 28.074 hours/ns, 9.895 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.57     | 100.57     | 100.57     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077754   | 0.077754   | 0.077754   |   0.0 |  0.08
Output  | 0.00024284 | 0.00024284 | 0.00024284 |   0.0 |  0.00
Modify  | 0.35626    | 0.35626    | 0.35626    |   0.0 |  0.35
Other   |            | 0.05818    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3067 ave        3067 max        3067 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:       118704 ave      118704 max      118704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118704
Ave neighs/atom = 59.352
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      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  -10466.786     -10466.786     -10531.076     -10531.076      248.8123       248.8123       28037.991      28037.991     -1099.0651     -1099.0651    
      4000  -10465.47      -10465.47      -10531.305     -10531.305      254.78753      254.78753      28025.58       28025.58      -662.81928     -662.81928    
Loop time of 100.165 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.863 ns/day, 27.824 hours/ns, 9.984 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.679     | 99.679     | 99.679     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078464   | 0.078464   | 0.078464   |   0.0 |  0.08
Output  | 0.00020441 | 0.00020441 | 0.00020441 |   0.0 |  0.00
Modify  | 0.35009    | 0.35009    | 0.35009    |   0.0 |  0.35
Other   |            | 0.05738    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3126 ave        3126 max        3126 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:       118720 ave      118720 max      118720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118720
Ave neighs/atom = 59.36
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      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  -10465.47      -10465.47      -10531.305     -10531.305      254.78753      254.78753      28025.58       28025.58      -662.81928     -662.81928    
      5000  -10466.74      -10466.74      -10529.06      -10529.06       241.18277      241.18277      27989.371      27989.371      1466.8502      1466.8502    
Loop time of 101.773 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.849 ns/day, 28.270 hours/ns, 9.826 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.27     | 101.27     | 101.27     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078898   | 0.078898   | 0.078898   |   0.0 |  0.08
Output  | 0.0001655  | 0.0001655  | 0.0001655  |   0.0 |  0.00
Modify  | 0.36165    | 0.36165    | 0.36165    |   0.0 |  0.36
Other   |            | 0.05799    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3115 ave        3115 max        3115 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:       118722 ave      118722 max      118722 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118722
Ave neighs/atom = 59.361
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.761233036421, Press = 101.772570551286
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
  ghost atom cutoff = 6
  binsize = 3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      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  -10466.74      -10466.74      -10529.06      -10529.06       241.18277      241.18277      27989.371      27989.371      1466.8502      1466.8502    
      6000  -10464.943     -10464.943     -10531.139     -10531.139      256.18773      256.18773      27983.04       27983.04       1590.4308      1590.4308    
Loop time of 102.053 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.847 ns/day, 28.348 hours/ns, 9.799 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.53     | 101.53     | 101.53     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079609   | 0.079609   | 0.079609   |   0.0 |  0.08
Output  | 0.00020338 | 0.00020338 | 0.00020338 |   0.0 |  0.00
Modify  | 0.3809     | 0.3809     | 0.3809     |   0.0 |  0.37
Other   |            | 0.05742    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3123 ave        3123 max        3123 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:       118974 ave      118974 max      118974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118974
Ave neighs/atom = 59.487
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.900836330377, Press = -27.5939841779157
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
  ghost atom cutoff = 6
  binsize = 3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      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  -10464.943     -10464.943     -10531.139     -10531.139      256.18773      256.18773      27983.04       27983.04       1590.4308      1590.4308    
      7000  -10466.972     -10466.972     -10531.816     -10531.816      250.95144      250.95144      28015.123      28015.123     -215.32103     -215.32103    
Loop time of 104.01 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.831 ns/day, 28.892 hours/ns, 9.614 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.48     | 103.48     | 103.48     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080631   | 0.080631   | 0.080631   |   0.0 |  0.08
Output  | 0.00016456 | 0.00016456 | 0.00016456 |   0.0 |  0.00
Modify  | 0.39136    | 0.39136    | 0.39136    |   0.0 |  0.38
Other   |            | 0.0583     |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3093 ave        3093 max        3093 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:       118862 ave      118862 max      118862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118862
Ave neighs/atom = 59.431
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.819601787814, Press = -38.1635063867731
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
  ghost atom cutoff = 6
  binsize = 3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      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  -10466.972     -10466.972     -10531.816     -10531.816      250.95144      250.95144      28015.123      28015.123     -215.32103     -215.32103    
      8000  -10464.57      -10464.57      -10532.74      -10532.74       263.82621      263.82621      28072.53       28072.53      -3180.6953     -3180.6953    
Loop time of 104.829 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.824 ns/day, 29.119 hours/ns, 9.539 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.29     | 104.29     | 104.29     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081085   | 0.081085   | 0.081085   |   0.0 |  0.08
Output  | 0.00016552 | 0.00016552 | 0.00016552 |   0.0 |  0.00
Modify  | 0.39494    | 0.39494    | 0.39494    |   0.0 |  0.38
Other   |            | 0.05929    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3111 ave        3111 max        3111 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:       118772 ave      118772 max      118772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118772
Ave neighs/atom = 59.386
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 254.14128540864, Press = -13.7627031556323
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
  ghost atom cutoff = 6
  binsize = 3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      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  -10464.57      -10464.57      -10532.74      -10532.74       263.82621      263.82621      28072.53       28072.53      -3180.6953     -3180.6953    
      9000  -10467.952     -10467.952     -10533.678     -10533.678      254.36759      254.36759      28033.022      28033.022     -1211.7184     -1211.7184    
Loop time of 103.133 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.838 ns/day, 28.648 hours/ns, 9.696 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.61     | 102.61     | 102.61     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079621   | 0.079621   | 0.079621   |   0.0 |  0.08
Output  | 0.00016695 | 0.00016695 | 0.00016695 |   0.0 |  0.00
Modify  | 0.38695    | 0.38695    | 0.38695    |   0.0 |  0.38
Other   |            | 0.05866    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3085 ave        3085 max        3085 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:       118580 ave      118580 max      118580 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118580
Ave neighs/atom = 59.29
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.860836173859, Press = 0.739417338022814
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
  ghost atom cutoff = 6
  binsize = 3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      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  -10467.952     -10467.952     -10533.678     -10533.678      254.36759      254.36759      28033.022      28033.022     -1211.7184     -1211.7184    
     10000  -10464.797     -10464.797     -10530.013     -10530.013      252.39387      252.39387      28013.428      28013.428      276.30459      276.30459    
Loop time of 103.546 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.834 ns/day, 28.763 hours/ns, 9.658 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.02     | 103.02     | 103.02     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080776   | 0.080776   | 0.080776   |   0.0 |  0.08
Output  | 0.00016399 | 0.00016399 | 0.00016399 |   0.0 |  0.00
Modify  | 0.38948    | 0.38948    | 0.38948    |   0.0 |  0.38
Other   |            | 0.05863    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3102 ave        3102 max        3102 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:       118706 ave      118706 max      118706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118706
Ave neighs/atom = 59.353
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 254.093348756637, Press = 2.96589517130851
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
  ghost atom cutoff = 6
  binsize = 3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      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  -10464.797     -10464.797     -10530.013     -10530.013      252.39387      252.39387      28013.428      28013.428      276.30459      276.30459    
     11000  -10468.861     -10468.861     -10532.122     -10532.122      244.82579      244.82579      27993.867      27993.867      896.87159      896.87159    
Loop time of 103.471 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.835 ns/day, 28.742 hours/ns, 9.665 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.94     | 102.94     | 102.94     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080821   | 0.080821   | 0.080821   |   0.0 |  0.08
Output  | 0.00026097 | 0.00026097 | 0.00026097 |   0.0 |  0.00
Modify  | 0.3882     | 0.3882     | 0.3882     |   0.0 |  0.38
Other   |            | 0.0583     |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3138 ave        3138 max        3138 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:       118812 ave      118812 max      118812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118812
Ave neighs/atom = 59.406
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.848233740359, Press = 0.156964224308296
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
  ghost atom cutoff = 6
  binsize = 3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      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  -10468.861     -10468.861     -10532.122     -10532.122      244.82579      244.82579      27993.867      27993.867      896.87159      896.87159    
     12000  -10465.692     -10465.692     -10530.519     -10530.519      250.88822      250.88822      27987.066      27987.066      1420.5516      1420.5516    
Loop time of 102.784 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.841 ns/day, 28.551 hours/ns, 9.729 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.26     | 102.26     | 102.26     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080659   | 0.080659   | 0.080659   |   0.0 |  0.08
Output  | 0.00016623 | 0.00016623 | 0.00016623 |   0.0 |  0.00
Modify  | 0.38734    | 0.38734    | 0.38734    |   0.0 |  0.38
Other   |            | 0.05824    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3127 ave        3127 max        3127 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:       118906 ave      118906 max      118906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118906
Ave neighs/atom = 59.453
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.727691500034, Press = -4.38078356907366
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
  ghost atom cutoff = 6
  binsize = 3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      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  -10465.692     -10465.692     -10530.519     -10530.519      250.88822      250.88822      27987.066      27987.066      1420.5516      1420.5516    
     13000  -10467.752     -10467.752     -10535.132     -10535.132      260.76682      260.76682      28016.271      28016.271     -282.89965     -282.89965    
Loop time of 102.544 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.843 ns/day, 28.484 hours/ns, 9.752 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.03     | 102.03     | 102.03     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079578   | 0.079578   | 0.079578   |   0.0 |  0.08
Output  | 0.00020777 | 0.00020777 | 0.00020777 |   0.0 |  0.00
Modify  | 0.37978    | 0.37978    | 0.37978    |   0.0 |  0.37
Other   |            | 0.05829    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3107 ave        3107 max        3107 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:       118924 ave      118924 max      118924 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118924
Ave neighs/atom = 59.462
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.536788268682, Press = -10.2741269802648
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
  ghost atom cutoff = 6
  binsize = 3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      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  -10467.752     -10467.752     -10535.132     -10535.132      260.76682      260.76682      28016.271      28016.271     -282.89965     -282.89965    
     14000  -10461.948     -10461.948     -10530.235     -10530.235      264.27803      264.27803      28060.143      28060.143     -2261.196      -2261.196     
Loop time of 103.301 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.836 ns/day, 28.695 hours/ns, 9.680 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.78     | 102.78     | 102.78     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079265   | 0.079265   | 0.079265   |   0.0 |  0.08
Output  | 0.0004156  | 0.0004156  | 0.0004156  |   0.0 |  0.00
Modify  | 0.38561    | 0.38561    | 0.38561    |   0.0 |  0.37
Other   |            | 0.05805    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3098 ave        3098 max        3098 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       118686 ave      118686 max      118686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118686
Ave neighs/atom = 59.343
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.639902859678, Press = -4.28986078812741
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
  ghost atom cutoff = 6
  binsize = 3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      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  -10461.948     -10461.948     -10530.235     -10530.235      264.27803      264.27803      28060.143      28060.143     -2261.196      -2261.196     
     15000  -10465.776     -10465.776     -10532.544     -10532.544      258.40116      258.40116      28039.8        28039.8       -1483.0417     -1483.0417    
Loop time of 104.872 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.824 ns/day, 29.131 hours/ns, 9.535 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.34     | 104.34     | 104.34     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080587   | 0.080587   | 0.080587   |   0.0 |  0.08
Output  | 0.00026522 | 0.00026522 | 0.00026522 |   0.0 |  0.00
Modify  | 0.39474    | 0.39474    | 0.39474    |   0.0 |  0.38
Other   |            | 0.05906    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3120 ave        3120 max        3120 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:       118696 ave      118696 max      118696 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118696
Ave neighs/atom = 59.348
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.809773416185, Press = 1.10310821890465
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
  ghost atom cutoff = 6
  binsize = 3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      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  -10465.776     -10465.776     -10532.544     -10532.544      258.40116      258.40116      28039.8        28039.8       -1483.0417     -1483.0417    
     16000  -10469.542     -10469.542     -10535.713     -10535.713      256.09057      256.09057      28011.194      28011.194     -128.1871      -128.1871     
Loop time of 104.708 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.825 ns/day, 29.085 hours/ns, 9.550 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.17     | 104.17     | 104.17     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080606   | 0.080606   | 0.080606   |   0.0 |  0.08
Output  | 0.00016629 | 0.00016629 | 0.00016629 |   0.0 |  0.00
Modify  | 0.39619    | 0.39619    | 0.39619    |   0.0 |  0.38
Other   |            | 0.05909    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3092 ave        3092 max        3092 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:       118716 ave      118716 max      118716 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118716
Ave neighs/atom = 59.358
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.595911182672, Press = 1.87984834764441
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
  ghost atom cutoff = 6
  binsize = 3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      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  -10469.542     -10469.542     -10535.713     -10535.713      256.09057      256.09057      28011.194      28011.194     -128.1871      -128.1871     
     17000  -10467.062     -10467.062     -10532.516     -10532.516      253.3129       253.3129       28005.454      28005.454      187.48846      187.48846    
Loop time of 103.706 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.833 ns/day, 28.807 hours/ns, 9.643 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.18     | 103.18     | 103.18     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08025    | 0.08025    | 0.08025    |   0.0 |  0.08
Output  | 0.00016569 | 0.00016569 | 0.00016569 |   0.0 |  0.00
Modify  | 0.38874    | 0.38874    | 0.38874    |   0.0 |  0.37
Other   |            | 0.05847    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3118 ave        3118 max        3118 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:       118730 ave      118730 max      118730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118730
Ave neighs/atom = 59.365
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.587662516165, Press = -0.255735491396117
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
  ghost atom cutoff = 6
  binsize = 3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      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  -10467.062     -10467.062     -10532.516     -10532.516      253.3129       253.3129       28005.454      28005.454      187.48846      187.48846    
     18000  -10467.263     -10467.263     -10534.766     -10534.766      261.24409      261.24409      28005.074      28005.074      228.17137      228.17137    
Loop time of 104.81 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.824 ns/day, 29.114 hours/ns, 9.541 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.27     | 104.27     | 104.27     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080777   | 0.080777   | 0.080777   |   0.0 |  0.08
Output  | 0.00016999 | 0.00016999 | 0.00016999 |   0.0 |  0.00
Modify  | 0.39959    | 0.39959    | 0.39959    |   0.0 |  0.38
Other   |            | 0.05879    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3098 ave        3098 max        3098 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       118698 ave      118698 max      118698 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118698
Ave neighs/atom = 59.349
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.633424935184, Press = -1.10293609958432
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
  ghost atom cutoff = 6
  binsize = 3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      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  -10467.263     -10467.263     -10534.766     -10534.766      261.24409      261.24409      28005.074      28005.074      228.17137      228.17137    
     19000  -10467.822     -10467.822     -10531.568     -10531.568      246.70164      246.70164      28007.313      28007.313      273.3717       273.3717     
Loop time of 104.375 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.828 ns/day, 28.993 hours/ns, 9.581 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.84     | 103.84     | 103.84     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079945   | 0.079945   | 0.079945   |   0.0 |  0.08
Output  | 0.00016407 | 0.00016407 | 0.00016407 |   0.0 |  0.00
Modify  | 0.39709    | 0.39709    | 0.39709    |   0.0 |  0.38
Other   |            | 0.05945    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3088 ave        3088 max        3088 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:       118690 ave      118690 max      118690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118690
Ave neighs/atom = 59.345
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.604607817783, Press = -1.50376428894447
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
  ghost atom cutoff = 6
  binsize = 3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -10467.822     -10467.822     -10531.568     -10531.568      246.70164      246.70164      28007.313      28007.313      273.3717       273.3717     
     20000  -10467.291     -10467.291     -10531.602     -10531.602      248.89176      248.89176      28019.004      28019.004     -306.78773     -306.78773    
Loop time of 104.341 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.828 ns/day, 28.984 hours/ns, 9.584 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.81     | 103.81     | 103.81     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080422   | 0.080422   | 0.080422   |   0.0 |  0.08
Output  | 0.00020538 | 0.00020538 | 0.00020538 |   0.0 |  0.00
Modify  | 0.39199    | 0.39199    | 0.39199    |   0.0 |  0.38
Other   |            | 0.05909    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3094 ave        3094 max        3094 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       118900 ave      118900 max      118900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118900
Ave neighs/atom = 59.45
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.402032608966, Press = -1.51145447451473
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
  ghost atom cutoff = 6
  binsize = 3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -10467.291     -10467.291     -10531.602     -10531.602      248.89176      248.89176      28019.004      28019.004     -306.78773     -306.78773    
     21000  -10466.255     -10466.255     -10532.847     -10532.847      257.71471      257.71471      28040.244      28040.244     -1499.2704     -1499.2704    
Loop time of 103.738 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.833 ns/day, 28.816 hours/ns, 9.640 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.21     | 103.21     | 103.21     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080832   | 0.080832   | 0.080832   |   0.0 |  0.08
Output  | 0.00016505 | 0.00016505 | 0.00016505 |   0.0 |  0.00
Modify  | 0.38914    | 0.38914    | 0.38914    |   0.0 |  0.38
Other   |            | 0.05899    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3112 ave        3112 max        3112 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       118782 ave      118782 max      118782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118782
Ave neighs/atom = 59.391
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.369877506484, Press = 0.956355371294451
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
  ghost atom cutoff = 6
  binsize = 3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -10466.255     -10466.255     -10532.847     -10532.847      257.71471      257.71471      28040.244      28040.244     -1499.2704     -1499.2704    
     22000  -10468.533     -10468.533     -10533.441     -10533.441      251.20029      251.20029      27990.722      27990.722      1166.1552      1166.1552    
Loop time of 103.042 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.838 ns/day, 28.623 hours/ns, 9.705 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.52     | 102.52     | 102.52     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079678   | 0.079678   | 0.079678   |   0.0 |  0.08
Output  | 0.00016848 | 0.00016848 | 0.00016848 |   0.0 |  0.00
Modify  | 0.38812    | 0.38812    | 0.38812    |   0.0 |  0.38
Other   |            | 0.05876    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3082 ave        3082 max        3082 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:       118700 ave      118700 max      118700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118700
Ave neighs/atom = 59.35
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.366059848215, Press = 2.85306620130067
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
  ghost atom cutoff = 6
  binsize = 3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -10468.533     -10468.533     -10533.441     -10533.441      251.20029      251.20029      27990.722      27990.722      1166.1552      1166.1552    
     23000  -10466.064     -10466.064     -10532.251     -10532.251      256.14848      256.14848      27969.416      27969.416      2423.2266      2423.2266    
Loop time of 103.587 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.834 ns/day, 28.774 hours/ns, 9.654 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.06     | 103.06     | 103.06     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080314   | 0.080314   | 0.080314   |   0.0 |  0.08
Output  | 0.00016385 | 0.00016385 | 0.00016385 |   0.0 |  0.00
Modify  | 0.38961    | 0.38961    | 0.38961    |   0.0 |  0.38
Other   |            | 0.05912    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3125 ave        3125 max        3125 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       118842 ave      118842 max      118842 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118842
Ave neighs/atom = 59.421
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
28013.7669377014

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0