# 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 3.302343912422657*${_u_distance}
variable latticeconst_converted equal 3.302343912422657*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.30234391242266
Lattice spacing in x,y,z = 3.3023439 3.3023439 3.3023439
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (33.023439 33.023439 33.023439)
  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 (33.023439 33.023439 33.023439)
  create_atoms CPU = 0.000 seconds

variable mass_converted equal 180.9479*${_u_mass}
variable mass_converted equal 180.9479*1

kim_interactions Ta

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

kim interactions Ta
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_HuangLiuDuan_2021_HfNbTaTiZr__MO_893505888031_002
pair_coeff * * Ta
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 180.9479

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 36013.6300215875    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36013.6300215875/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36013.6300215875/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 36013.6300215875/(1*1*${_u_distance})
variable      V0_metal equal 36013.6300215875/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 36013.6300215875*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 36013.6300215875 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 333.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6

@Article{tadmor:elliott:2011,
 author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
 title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
 journal = {{JOM}},
 year =    2011,
 volume =  63,
 number =  17,
 pages =   {17},
 doi =     {10.1007/s11837-011-0102-6}
}

- OpenKIM potential: https://openkim.org/cite/MO_893505888031_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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -16097.482     -16097.482     -16183.565     -16183.565      333.15         333.15         36013.63       36013.63       2553.1165      2553.1165    
      1000  -16007.389     -16007.389     -16083.858     -16083.858      295.94291      295.94291      36148.036      36148.036      4574.7615      4574.7615    
Loop time of 90.6159 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.953 ns/day, 25.171 hours/ns, 11.036 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 90.535     | 90.535     | 90.535     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015759   | 0.015759   | 0.015759   |   0.0 |  0.02
Output  | 0.00013145 | 0.00013145 | 0.00013145 |   0.0 |  0.00
Modify  | 0.059804   | 0.059804   | 0.059804   |   0.0 |  0.07
Other   |            | 0.005561   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128000 ave      128000 max      128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -16007.389     -16007.389     -16083.858     -16083.858      295.94291      295.94291      36148.036      36148.036      4574.7615      4574.7615    
      2000  -16006.333     -16006.333     -16096.025     -16096.025      347.11858      347.11858      36233.621      36233.621     -1178.4282     -1178.4282    
Loop time of 95.1932 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.908 ns/day, 26.443 hours/ns, 10.505 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.112     | 95.112     | 95.112     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015623   | 0.015623   | 0.015623   |   0.0 |  0.02
Output  | 3.5327e-05 | 3.5327e-05 | 3.5327e-05 |   0.0 |  0.00
Modify  | 0.059891   | 0.059891   | 0.059891   |   0.0 |  0.06
Other   |            | 0.005445   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       129036 ave      129036 max      129036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 129036
Ave neighs/atom = 64.518
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -16006.333     -16006.333     -16096.025     -16096.025      347.11858      347.11858      36233.621      36233.621     -1178.4282     -1178.4282    
      3000  -16010.564     -16010.564     -16098.61      -16098.61       340.74686      340.74686      36185.207      36185.207      1149.9312      1149.9312    
Loop time of 95.4353 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.905 ns/day, 26.510 hours/ns, 10.478 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.356     | 95.356     | 95.356     |   0.0 | 99.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01491    | 0.01491    | 0.01491    |   0.0 |  0.02
Output  | 3.8343e-05 | 3.8343e-05 | 3.8343e-05 |   0.0 |  0.00
Modify  | 0.059378   | 0.059378   | 0.059378   |   0.0 |  0.06
Other   |            | 0.005346   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128670 ave      128670 max      128670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128670
Ave neighs/atom = 64.335
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -16010.564     -16010.564     -16098.61      -16098.61       340.74686      340.74686      36185.207      36185.207      1149.9312      1149.9312    
      4000  -16010.846     -16010.846     -16092.07      -16092.07       314.3482       314.3482       36189.043      36189.043      1457.2636      1457.2636    
Loop time of 95.5207 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.905 ns/day, 26.534 hours/ns, 10.469 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.441     | 95.441     | 95.441     |   0.0 | 99.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0149     | 0.0149     | 0.0149     |   0.0 |  0.02
Output  | 4.0376e-05 | 4.0376e-05 | 4.0376e-05 |   0.0 |  0.00
Modify  | 0.059386   | 0.059386   | 0.059386   |   0.0 |  0.06
Other   |            | 0.005344   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128680 ave      128680 max      128680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128680
Ave neighs/atom = 64.34
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -16010.846     -16010.846     -16092.07      -16092.07       314.3482       314.3482       36189.043      36189.043      1457.2636      1457.2636    
      5000  -16009.194     -16009.194     -16092.536     -16092.536      322.54145      322.54145      36232.208      36232.208     -1114.2863     -1114.2863    
Loop time of 95.8298 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.902 ns/day, 26.619 hours/ns, 10.435 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.75      | 95.75      | 95.75      |   0.0 | 99.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01499    | 0.01499    | 0.01499    |   0.0 |  0.02
Output  | 3.0097e-05 | 3.0097e-05 | 3.0097e-05 |   0.0 |  0.00
Modify  | 0.059624   | 0.059624   | 0.059624   |   0.0 |  0.06
Other   |            | 0.005378   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       129038 ave      129038 max      129038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 129038
Ave neighs/atom = 64.519
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 = 342.772535777381, Press = -134.840065219267
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -16009.194     -16009.194     -16092.536     -16092.536      322.54145      322.54145      36232.208      36232.208     -1114.2863     -1114.2863    
      6000  -16009.114     -16009.114     -16093.693     -16093.693      327.32775      327.32775      36259.992      36259.992     -2297.4747     -2297.4747    
Loop time of 95.8398 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.902 ns/day, 26.622 hours/ns, 10.434 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.758     | 95.758     | 95.758     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014807   | 0.014807   | 0.014807   |   0.0 |  0.02
Output  | 3.216e-05  | 3.216e-05  | 3.216e-05  |   0.0 |  0.00
Modify  | 0.061713   | 0.061713   | 0.061713   |   0.0 |  0.06
Other   |            | 0.005422   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128814 ave      128814 max      128814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128814
Ave neighs/atom = 64.407
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 = 334.663449021913, Press = 51.2301120963101
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -16009.114     -16009.114     -16093.693     -16093.693      327.32775      327.32775      36259.992      36259.992     -2297.4747     -2297.4747    
      7000  -16011.124     -16011.124     -16092.17      -16092.17       313.65879      313.65879      36154.046      36154.046      3205.4737      3205.4737    
Loop time of 95.5332 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.904 ns/day, 26.537 hours/ns, 10.468 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.451     | 95.451     | 95.451     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014827   | 0.014827   | 0.014827   |   0.0 |  0.02
Output  | 3.0778e-05 | 3.0778e-05 | 3.0778e-05 |   0.0 |  0.00
Modify  | 0.061712   | 0.061712   | 0.061712   |   0.0 |  0.06
Other   |            | 0.005423   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128664 ave      128664 max      128664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128664
Ave neighs/atom = 64.332
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 = 334.31316468522, Press = 12.4032024499446
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -16011.124     -16011.124     -16092.17      -16092.17       313.65879      313.65879      36154.046      36154.046      3205.4737      3205.4737    
      8000  -16008.404     -16008.404     -16097.653     -16097.653      345.40226      345.40226      36256.617      36256.617     -2483.5564     -2483.5564    
Loop time of 95.8554 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.901 ns/day, 26.626 hours/ns, 10.432 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.773     | 95.773     | 95.773     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014926   | 0.014926   | 0.014926   |   0.0 |  0.02
Output  | 3.2331e-05 | 3.2331e-05 | 3.2331e-05 |   0.0 |  0.00
Modify  | 0.061657   | 0.061657   | 0.061657   |   0.0 |  0.06
Other   |            | 0.005392   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128874 ave      128874 max      128874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128874
Ave neighs/atom = 64.437
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 = 333.772972754171, Press = 14.1635021752216
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -16008.404     -16008.404     -16097.653     -16097.653      345.40226      345.40226      36256.617      36256.617     -2483.5564     -2483.5564    
      9000  -16011.687     -16011.687     -16089.587     -16089.587      301.48217      301.48217      36167.783      36167.783      2679.0007      2679.0007    
Loop time of 95.595 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.904 ns/day, 26.554 hours/ns, 10.461 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.512     | 95.512     | 95.512     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015389   | 0.015389   | 0.015389   |   0.0 |  0.02
Output  | 3.1809e-05 | 3.1809e-05 | 3.1809e-05 |   0.0 |  0.00
Modify  | 0.062392   | 0.062392   | 0.062392   |   0.0 |  0.07
Other   |            | 0.00539    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128562 ave      128562 max      128562 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128562
Ave neighs/atom = 64.281
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 = 333.730711967386, Press = 3.37962484990433
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -16011.687     -16011.687     -16089.587     -16089.587      301.48217      301.48217      36167.783      36167.783      2679.0007      2679.0007    
     10000  -16009.304     -16009.304     -16094.849     -16094.849      331.06953      331.06953      36248.671      36248.671     -1917.454      -1917.454     
Loop time of 95.7231 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.903 ns/day, 26.590 hours/ns, 10.447 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.64      | 95.64      | 95.64      |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0152     | 0.0152     | 0.0152     |   0.0 |  0.02
Output  | 2.9936e-05 | 2.9936e-05 | 2.9936e-05 |   0.0 |  0.00
Modify  | 0.062018   | 0.062018   | 0.062018   |   0.0 |  0.06
Other   |            | 0.005391   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128854 ave      128854 max      128854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128854
Ave neighs/atom = 64.427
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 = 333.363992904763, Press = 7.48393741627097
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -16009.304     -16009.304     -16094.849     -16094.849      331.06953      331.06953      36248.671      36248.671     -1917.454      -1917.454     
     11000  -16007.173     -16007.173     -16096.209     -16096.209      344.57964      344.57964      36195.507      36195.507      994.69687      994.69687    
Loop time of 95.5275 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.904 ns/day, 26.535 hours/ns, 10.468 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.445     | 95.445     | 95.445     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015169   | 0.015169   | 0.015169   |   0.0 |  0.02
Output  | 3.2051e-05 | 3.2051e-05 | 3.2051e-05 |   0.0 |  0.00
Modify  | 0.062407   | 0.062407   | 0.062407   |   0.0 |  0.07
Other   |            | 0.00539    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128626 ave      128626 max      128626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128626
Ave neighs/atom = 64.313
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 = 333.736499425774, Press = -0.384252895914617
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -16007.173     -16007.173     -16096.209     -16096.209      344.57964      344.57964      36195.507      36195.507      994.69687      994.69687    
     12000  -16009.029     -16009.029     -16095.264     -16095.264      333.73707      333.73707      36189.421      36189.421      1422.8863      1422.8863    
Loop time of 95.659 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.903 ns/day, 26.572 hours/ns, 10.454 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.576     | 95.576     | 95.576     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014911   | 0.014911   | 0.014911   |   0.0 |  0.02
Output  | 2.9926e-05 | 2.9926e-05 | 2.9926e-05 |   0.0 |  0.00
Modify  | 0.062721   | 0.062721   | 0.062721   |   0.0 |  0.07
Other   |            | 0.005407   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128754 ave      128754 max      128754 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128754
Ave neighs/atom = 64.377
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 = 333.372917024851, Press = -2.28596795625575
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -16009.029     -16009.029     -16095.264     -16095.264      333.73707      333.73707      36189.421      36189.421      1422.8863      1422.8863    
     13000  -16008.862     -16008.862     -16096.061     -16096.061      337.4716       337.4716       36203.902      36203.902      453.40086      453.40086    
Loop time of 95.4983 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.905 ns/day, 26.527 hours/ns, 10.471 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.416     | 95.416     | 95.416     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014926   | 0.014926   | 0.014926   |   0.0 |  0.02
Output  | 3.5127e-05 | 3.5127e-05 | 3.5127e-05 |   0.0 |  0.00
Modify  | 0.062264   | 0.062264   | 0.062264   |   0.0 |  0.07
Other   |            | 0.005483   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128738 ave      128738 max      128738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128738
Ave neighs/atom = 64.369
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 = 333.191682819015, Press = 14.8408535438508
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -16008.862     -16008.862     -16096.061     -16096.061      337.4716       337.4716       36203.902      36203.902      453.40086      453.40086    
     14000  -16009.239     -16009.239     -16094.765     -16094.765      330.99506      330.99506      36217.667      36217.667     -130.53838     -130.53838    
Loop time of 95.7471 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.902 ns/day, 26.596 hours/ns, 10.444 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.664     | 95.664     | 95.664     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015037   | 0.015037   | 0.015037   |   0.0 |  0.02
Output  | 5.5164e-05 | 5.5164e-05 | 5.5164e-05 |   0.0 |  0.00
Modify  | 0.062719   | 0.062719   | 0.062719   |   0.0 |  0.07
Other   |            | 0.005562   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128708 ave      128708 max      128708 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128708
Ave neighs/atom = 64.354
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 = 333.226644710022, Press = -3.29562905338981
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -16009.239     -16009.239     -16094.765     -16094.765      330.99506      330.99506      36217.667      36217.667     -130.53838     -130.53838    
     15000  -16007.79      -16007.79      -16095.965     -16095.965      341.24458      341.24458      36221.461      36221.461     -525.97381     -525.97381    
Loop time of 95.355 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.906 ns/day, 26.487 hours/ns, 10.487 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.271     | 95.271     | 95.271     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015106   | 0.015106   | 0.015106   |   0.0 |  0.02
Output  | 3.2391e-05 | 3.2391e-05 | 3.2391e-05 |   0.0 |  0.00
Modify  | 0.063083   | 0.063083   | 0.063083   |   0.0 |  0.07
Other   |            | 0.00555    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128694 ave      128694 max      128694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128694
Ave neighs/atom = 64.347
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 = 333.325404111814, Press = 1.03116560718809
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -16007.79      -16007.79      -16095.965     -16095.965      341.24458      341.24458      36221.461      36221.461     -525.97381     -525.97381    
     16000  -16010.101     -16010.101     -16095.185     -16095.185      329.28389      329.28389      36204.681      36204.681      472.52081      472.52081    
Loop time of 95.6497 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.903 ns/day, 26.569 hours/ns, 10.455 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.566     | 95.566     | 95.566     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014974   | 0.014974   | 0.014974   |   0.0 |  0.02
Output  | 3.4275e-05 | 3.4275e-05 | 3.4275e-05 |   0.0 |  0.00
Modify  | 0.062894   | 0.062894   | 0.062894   |   0.0 |  0.07
Other   |            | 0.005525   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128696 ave      128696 max      128696 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128696
Ave neighs/atom = 64.348
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 = 333.322810858166, Press = 4.17936693225251
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -16010.101     -16010.101     -16095.185     -16095.185      329.28389      329.28389      36204.681      36204.681      472.52081      472.52081    
     17000  -16008.444     -16008.444     -16093.221     -16093.221      328.09427      328.09427      36197.337      36197.337      1026.6126      1026.6126    
Loop time of 95.7024 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.903 ns/day, 26.584 hours/ns, 10.449 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.619     | 95.619     | 95.619     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015      | 0.015      | 0.015      |   0.0 |  0.02
Output  | 3.2782e-05 | 3.2782e-05 | 3.2782e-05 |   0.0 |  0.00
Modify  | 0.062618   | 0.062618   | 0.062618   |   0.0 |  0.07
Other   |            | 0.005565   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128756 ave      128756 max      128756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128756
Ave neighs/atom = 64.378
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 = 333.353746076034, Press = -2.36663778595346
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -16008.444     -16008.444     -16093.221     -16093.221      328.09427      328.09427      36197.337      36197.337      1026.6126      1026.6126    
     18000  -16010.692     -16010.692     -16094.082     -16094.082      322.72563      322.72563      36230.962      36230.962     -984.73052     -984.73052    
Loop time of 95.5274 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.904 ns/day, 26.535 hours/ns, 10.468 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.444     | 95.444     | 95.444     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015154   | 0.015154   | 0.015154   |   0.0 |  0.02
Output  | 3.2661e-05 | 3.2661e-05 | 3.2661e-05 |   0.0 |  0.00
Modify  | 0.062423   | 0.062423   | 0.062423   |   0.0 |  0.07
Other   |            | 0.005549   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128826 ave      128826 max      128826 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128826
Ave neighs/atom = 64.413
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 = 333.385836101222, Press = 5.03911852663575
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -16010.692     -16010.692     -16094.082     -16094.082      322.72563      322.72563      36230.962      36230.962     -984.73052     -984.73052    
     19000  -16009.427     -16009.427     -16095.764     -16095.764      334.13365      334.13365      36213.467      36213.467     -219.79642     -219.79642    
Loop time of 95.7103 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.903 ns/day, 26.586 hours/ns, 10.448 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.627     | 95.627     | 95.627     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014985   | 0.014985   | 0.014985   |   0.0 |  0.02
Output  | 3.2371e-05 | 3.2371e-05 | 3.2371e-05 |   0.0 |  0.00
Modify  | 0.062452   | 0.062452   | 0.062452   |   0.0 |  0.07
Other   |            | 0.005553   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128766 ave      128766 max      128766 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128766
Ave neighs/atom = 64.383
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 = 333.337967818809, Press = -0.701778540102846
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -16009.427     -16009.427     -16095.764     -16095.764      334.13365      334.13365      36213.467      36213.467     -219.79642     -219.79642    
     20000  -16006.61      -16006.61      -16089.707     -16089.707      321.59376      321.59376      36240.655      36240.655     -1062.6839     -1062.6839    
Loop time of 95.8548 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.901 ns/day, 26.626 hours/ns, 10.432 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.772     | 95.772     | 95.772     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014972   | 0.014972   | 0.014972   |   0.0 |  0.02
Output  | 3.1159e-05 | 3.1159e-05 | 3.1159e-05 |   0.0 |  0.00
Modify  | 0.061905   | 0.061905   | 0.061905   |   0.0 |  0.06
Other   |            | 0.005548   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128794 ave      128794 max      128794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128794
Ave neighs/atom = 64.397
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 = 333.443520211055, Press = -0.991326945525988
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -16006.61      -16006.61      -16089.707     -16089.707      321.59376      321.59376      36240.655      36240.655     -1062.6839     -1062.6839    
     21000  -16011.396     -16011.396     -16098.99      -16098.99       338.99778      338.99778      36201.86       36201.86       254.22954      254.22954    
Loop time of 95.8207 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.902 ns/day, 26.617 hours/ns, 10.436 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.737     | 95.737     | 95.737     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014965   | 0.014965   | 0.014965   |   0.0 |  0.02
Output  | 3.2521e-05 | 3.2521e-05 | 3.2521e-05 |   0.0 |  0.00
Modify  | 0.062749   | 0.062749   | 0.062749   |   0.0 |  0.07
Other   |            | 0.005515   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128884 ave      128884 max      128884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128884
Ave neighs/atom = 64.442
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 = 333.406667679759, Press = 2.56859687979912
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -16011.396     -16011.396     -16098.99      -16098.99       338.99778      338.99778      36201.86       36201.86       254.22954      254.22954    
     22000  -16006.445     -16006.445     -16092.633     -16092.633      333.55673      333.55673      36229.868      36229.868     -659.9775      -659.9775     
Loop time of 95.553 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.904 ns/day, 26.543 hours/ns, 10.465 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.47      | 95.47      | 95.47      |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015053   | 0.015053   | 0.015053   |   0.0 |  0.02
Output  | 3.1549e-05 | 3.1549e-05 | 3.1549e-05 |   0.0 |  0.00
Modify  | 0.062834   | 0.062834   | 0.062834   |   0.0 |  0.07
Other   |            | 0.005558   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128662 ave      128662 max      128662 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128662
Ave neighs/atom = 64.331
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 = 333.373407438495, Press = 2.32756264503547
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -16006.445     -16006.445     -16092.633     -16092.633      333.55673      333.55673      36229.868      36229.868     -659.9775      -659.9775     
     23000  -16009.642     -16009.642     -16092.306     -16092.306      319.91881      319.91881      36210.517      36210.517      244.05057      244.05057    
Loop time of 95.4657 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.905 ns/day, 26.518 hours/ns, 10.475 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.383     | 95.383     | 95.383     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015041   | 0.015041   | 0.015041   |   0.0 |  0.02
Output  | 3.3182e-05 | 3.3182e-05 | 3.3182e-05 |   0.0 |  0.00
Modify  | 0.062207   | 0.062207   | 0.062207   |   0.0 |  0.07
Other   |            | 0.005559   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128708 ave      128708 max      128708 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128708
Ave neighs/atom = 64.354
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 = 333.30005346297, Press = 1.46238722755351
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -16009.642     -16009.642     -16092.306     -16092.306      319.91881      319.91881      36210.517      36210.517      244.05057      244.05057    
     24000  -16013.073     -16013.073     -16096.308     -16096.308      322.1284       322.1284       36217.906      36217.906     -490.49439     -490.49439    
Loop time of 95.7844 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.902 ns/day, 26.607 hours/ns, 10.440 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.701     | 95.701     | 95.701     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015199   | 0.015199   | 0.015199   |   0.0 |  0.02
Output  | 3.2031e-05 | 3.2031e-05 | 3.2031e-05 |   0.0 |  0.00
Modify  | 0.062982   | 0.062982   | 0.062982   |   0.0 |  0.07
Other   |            | 0.005524   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128834 ave      128834 max      128834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128834
Ave neighs/atom = 64.417
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
36213.1800922228

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0