# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# 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 3.323440730571747*${_u_distance}
variable latticeconst_converted equal 3.323440730571747*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.32344073057175
Lattice spacing in x,y,z = 3.32344 3.32344 3.32344
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (33.2344 33.2344 33.2344)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000298023 secs

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

# specify which KIM Model to use
pair_style meam/spline
pair_coeff * * ./SM_907764821792_000-files/b'coeff.Ta.OpenKim.meam.spline' Ta
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 36708.2612794193    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36708.2612794193/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36708.2612794193/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 36708.2612794193/(1*1*${_u_distance})
variable      V0_metal equal 36708.2612794193/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 36708.2612794193*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 36708.2612794193 Angstroms^3

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

variable temp_converted equal 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/spline, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/spline, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -16071.173   -16071.173    -16146.92    -16146.92       293.15       293.15    36708.261    36708.261    2204.0794    2204.0794 
    1000   -15991.983   -15991.983   -16068.301   -16068.301    295.36113    295.36113    36823.212    36823.212    1257.7116    1257.7116 
Loop time of 160.405 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.539 ns/day, 44.557 hours/ns, 6.234 timesteps/s
34.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 159.98     | 159.98     | 159.98     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065197   | 0.065197   | 0.065197   |   0.0 |  0.04
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.34833    | 0.34833    | 0.34833    |   0.0 |  0.22
Other   |            | 0.01178    |            |       |  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:    112000 ave 112000 max 112000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112
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
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -15991.983   -15991.983   -16068.301   -16068.301    295.36113    295.36113    36823.212    36823.212    1257.7116    1257.7116 
    2000   -15992.867   -15992.867   -16069.462   -16069.462    296.42913    296.42913    36868.189    36868.189   -1312.2419   -1312.2419 
Loop time of 164.592 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.525 ns/day, 45.720 hours/ns, 6.076 timesteps/s
33.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 164.24     | 164.24     | 164.24     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095515   | 0.095515   | 0.095515   |   0.0 |  0.06
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.18059    | 0.18059    | 0.18059    |   0.0 |  0.11
Other   |            | 0.07197    |            |       |  0.04

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:    106414 ave 106414 max 106414 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  212828 ave 212828 max 212828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212828
Ave neighs/atom = 106.414
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
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -15992.867   -15992.867   -16069.462   -16069.462    296.42913    296.42913    36868.189    36868.189   -1312.2419   -1312.2419 
    3000   -15994.004   -15994.004   -16071.142   -16071.142    298.53082    298.53082    36847.282    36847.282   -467.84222   -467.84222 
Loop time of 136.381 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.634 ns/day, 37.884 hours/ns, 7.332 timesteps/s
40.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 135.97     | 135.97     | 135.97     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034694   | 0.034694   | 0.034694   |   0.0 |  0.03
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.30775    | 0.30775    | 0.30775    |   0.0 |  0.23
Other   |            | 0.07194    |            |       |  0.05

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:    106155 ave 106155 max 106155 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  212310 ave 212310 max 212310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212310
Ave neighs/atom = 106.155
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
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -15994.004   -15994.004   -16071.142   -16071.142    298.53082    298.53082    36847.282    36847.282   -467.84222   -467.84222 
    4000   -15996.658   -15996.658   -16073.527   -16073.527    297.49279    297.49279    36796.527    36796.527    1760.5415    1760.5415 
Loop time of 144.363 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.598 ns/day, 40.101 hours/ns, 6.927 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 144        | 144        | 144        |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024794   | 0.024794   | 0.024794   |   0.0 |  0.02
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.28956    | 0.28956    | 0.28956    |   0.0 |  0.20
Other   |            | 0.05175    |            |       |  0.04

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:    106174 ave 106174 max 106174 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  212348 ave 212348 max 212348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212348
Ave neighs/atom = 106.174
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
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -15996.658   -15996.658   -16073.527   -16073.527    297.49279    297.49279    36796.527    36796.527    1760.5415    1760.5415 
    5000   -15992.311   -15992.311   -16074.262   -16074.262    317.15854    317.15854    36790.308    36790.308    2436.5783    2436.5783 
Loop time of 138.436 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.624 ns/day, 38.454 hours/ns, 7.224 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.15     | 138.15     | 138.15     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044593   | 0.044593   | 0.044593   |   0.0 |  0.03
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.18934    | 0.18934    | 0.18934    |   0.0 |  0.14
Other   |            | 0.0517     |            |       |  0.04

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:    106438 ave 106438 max 106438 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  212876 ave 212876 max 212876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212876
Ave neighs/atom = 106.438
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 = 289.614803548612, Press = -351.334762357531
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -15992.311   -15992.311   -16074.262   -16074.262    317.15854    317.15854    36790.308    36790.308    2436.5783    2436.5783 
    6000   -15994.331   -15994.331   -16076.208   -16076.208    316.87249    316.87249     36849.53     36849.53   -1030.3927   -1030.3927 
Loop time of 137.692 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.627 ns/day, 38.248 hours/ns, 7.263 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 137.47     | 137.47     | 137.47     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024624   | 0.024624   | 0.024624   |   0.0 |  0.02
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.16949    | 0.16949    | 0.16949    |   0.0 |  0.12
Other   |            | 0.03157    |            |       |  0.02

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:    106706 ave 106706 max 106706 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  213412 ave 213412 max 213412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213412
Ave neighs/atom = 106.706
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 = 293.629628809711, Press = -43.154875189762
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -15994.331   -15994.331   -16076.208   -16076.208    316.87249    316.87249     36849.53     36849.53   -1030.3927   -1030.3927 
    7000   -15997.484   -15997.484   -16068.035   -16068.035    273.03852    273.03852    36865.585    36865.585   -1206.8045   -1206.8045 
Loop time of 154.596 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.559 ns/day, 42.943 hours/ns, 6.468 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 154.18     | 154.18     | 154.18     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085071   | 0.085071   | 0.085071   |   0.0 |  0.06
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.27284    | 0.27284    | 0.27284    |   0.0 |  0.18
Other   |            | 0.06171    |            |       |  0.04

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:    106391 ave 106391 max 106391 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  212782 ave 212782 max 212782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212782
Ave neighs/atom = 106.391
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 = 293.1875321859, Press = -11.0287591746112
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -15997.484   -15997.484   -16068.035   -16068.035    273.03852    273.03852    36865.585    36865.585   -1206.8045   -1206.8045 
    8000   -15993.326   -15993.326   -16073.458   -16073.458    310.12046    310.12046    36868.353    36868.353   -1736.2512   -1736.2512 
Loop time of 160.096 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.540 ns/day, 44.471 hours/ns, 6.246 timesteps/s
34.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 159.67     | 159.67     | 159.67     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045095   | 0.045095   | 0.045095   |   0.0 |  0.03
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.34987    | 0.34987    | 0.34987    |   0.0 |  0.22
Other   |            | 0.03165    |            |       |  0.02

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:    105900 ave 105900 max 105900 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  211800 ave 211800 max 211800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211800
Ave neighs/atom = 105.9
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 = 293.018198652292, Press = -30.603511931931
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -15993.326   -15993.326   -16073.458   -16073.458    310.12046    310.12046    36868.353    36868.353   -1736.2512   -1736.2512 
    9000   -15994.936   -15994.936   -16070.717   -16070.717    293.28103    293.28103     36811.01     36811.01    1377.8776    1377.8776 
Loop time of 142.837 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.605 ns/day, 39.677 hours/ns, 7.001 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 142.49     | 142.49     | 142.49     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08481    | 0.08481    | 0.08481    |   0.0 |  0.06
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.23047    | 0.23047    | 0.23047    |   0.0 |  0.16
Other   |            | 0.03161    |            |       |  0.02

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:    106192 ave 106192 max 106192 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  212384 ave 212384 max 212384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212384
Ave neighs/atom = 106.192
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 = 293.233522603491, Press = -14.7089719860368
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -15994.936   -15994.936   -16070.717   -16070.717    293.28103    293.28103     36811.01     36811.01    1377.8776    1377.8776 
   10000   -15992.539   -15992.539    -16072.85    -16072.85    310.81127    310.81127    36869.332    36869.332   -1758.0704   -1758.0704 
Loop time of 125.319 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.689 ns/day, 34.811 hours/ns, 7.980 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 124.92     | 124.92     | 124.92     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064985   | 0.064985   | 0.064985   |   0.0 |  0.05
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.32257    | 0.32257    | 0.32257    |   0.0 |  0.26
Other   |            | 0.01168    |            |       |  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:    106465 ave 106465 max 106465 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  212930 ave 212930 max 212930 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212930
Ave neighs/atom = 106.465
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 = 292.61471653892, Press = -12.957177334402
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -15992.539   -15992.539    -16072.85    -16072.85    310.81127    310.81127    36869.332    36869.332   -1758.0704   -1758.0704 
   11000   -15991.879   -15991.879   -16066.326   -16066.326    288.11713    288.11713    36863.853    36863.853   -1008.6481   -1008.6481 
Loop time of 138.668 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.623 ns/day, 38.519 hours/ns, 7.211 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.3      | 138.3      | 138.3      |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02451    | 0.02451    | 0.02451    |   0.0 |  0.02
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.3108     | 0.3108     | 0.3108     |   0.0 |  0.22
Other   |            | 0.03169    |            |       |  0.02

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:    106259 ave 106259 max 106259 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  212518 ave 212518 max 212518 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212518
Ave neighs/atom = 106.259
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 = 292.964288454974, Press = -11.2335630349828
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -15991.879   -15991.879   -16066.326   -16066.326    288.11713    288.11713    36863.853    36863.853   -1008.6481   -1008.6481 
   12000    -15991.95    -15991.95   -16070.218   -16070.218    302.90567    302.90567    36841.982    36841.982    54.386402    54.386402 
Loop time of 138.811 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.622 ns/day, 38.559 hours/ns, 7.204 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.38     | 138.38     | 138.38     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10468    | 0.10468    | 0.10468    |   0.0 |  0.08
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.31376    | 0.31376    | 0.31376    |   0.0 |  0.23
Other   |            | 0.01169    |            |       |  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:    106131 ave 106131 max 106131 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  212262 ave 212262 max 212262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212262
Ave neighs/atom = 106.131
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 = 292.720564691139, Press = -10.3602051891003
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -15991.95    -15991.95   -16070.218   -16070.218    302.90567    302.90567    36841.982    36841.982    54.386402    54.386402 
   13000   -15996.367   -15996.367   -16073.259   -16073.259    297.57807    297.57807    36868.358    36868.358   -1838.1104   -1838.1104 
Loop time of 138.092 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.626 ns/day, 38.359 hours/ns, 7.242 timesteps/s
38.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 137.75     | 137.75     | 137.75     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034754   | 0.034754   | 0.034754   |   0.0 |  0.03
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.2642     | 0.2642     | 0.2642     |   0.0 |  0.19
Other   |            | 0.04186    |            |       |  0.03

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:    106181 ave 106181 max 106181 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  212362 ave 212362 max 212362 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212362
Ave neighs/atom = 106.181
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 = 292.654404055943, Press = -9.86187884152746
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -15996.367   -15996.367   -16073.259   -16073.259    297.57807    297.57807    36868.358    36868.358   -1838.1104   -1838.1104 
   14000   -15994.438   -15994.438   -16067.962   -16067.962    284.54511    284.54511    36891.149    36891.149   -2333.2169   -2333.2169 
Loop time of 128.444 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.673 ns/day, 35.679 hours/ns, 7.785 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.01     | 128.01     | 128.01     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094602   | 0.094602   | 0.094602   |   0.0 |  0.07
Output  | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 |   0.0 |  0.00
Modify  | 0.30928    | 0.30928    | 0.30928    |   0.0 |  0.24
Other   |            | 0.0319     |            |       |  0.02

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:    106185 ave 106185 max 106185 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  212370 ave 212370 max 212370 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212370
Ave neighs/atom = 106.185
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 = 292.67993951736, Press = -4.12267189873592
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -15994.438   -15994.438   -16067.962   -16067.962    284.54511    284.54511    36891.149    36891.149   -2333.2169   -2333.2169 
   15000   -15990.504   -15990.504     -16071.6     -16071.6    313.84977    313.84977    36906.675    36906.675   -3422.1105   -3422.1105 
Loop time of 135.208 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.639 ns/day, 37.558 hours/ns, 7.396 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 134.84     | 134.84     | 134.84     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12505    | 0.12505    | 0.12505    |   0.0 |  0.09
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.23134    | 0.23134    | 0.23134    |   0.0 |  0.17
Other   |            | 0.01173    |            |       |  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:    105920 ave 105920 max 105920 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  211840 ave 211840 max 211840 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211840
Ave neighs/atom = 105.92
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 = 292.81029741478, Press = -10.4651471842718
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -15990.504   -15990.504     -16071.6     -16071.6    313.84977    313.84977    36906.675    36906.675   -3422.1105   -3422.1105 
   16000   -15994.991   -15994.991   -16071.548   -16071.548    296.28031    296.28031    36860.605    36860.605   -1228.3276   -1228.3276 
Loop time of 139.714 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.618 ns/day, 38.809 hours/ns, 7.158 timesteps/s
39.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 139.37     | 139.37     | 139.37     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044911   | 0.044911   | 0.044911   |   0.0 |  0.03
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.28924    | 0.28924    | 0.28924    |   0.0 |  0.21
Other   |            | 0.01168    |            |       |  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:    105858 ave 105858 max 105858 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  211716 ave 211716 max 211716 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211716
Ave neighs/atom = 105.858
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 = 293.115308785709, Press = -7.94343664205391
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -15994.991   -15994.991   -16071.548   -16071.548    296.28031    296.28031    36860.605    36860.605   -1228.3276   -1228.3276 
   17000   -15994.781   -15994.781   -16066.984   -16066.984    279.43047    279.43047    36863.247    36863.247   -1039.3237   -1039.3237 
Loop time of 126.107 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.685 ns/day, 35.030 hours/ns, 7.930 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 125.84     | 125.84     | 125.84     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064553   | 0.064553   | 0.064553   |   0.0 |  0.05
Output  | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 |   0.0 |  0.00
Modify  | 0.18993    | 0.18993    | 0.18993    |   0.0 |  0.15
Other   |            | 0.01151    |            |       |  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:    106106 ave 106106 max 106106 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  212212 ave 212212 max 212212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212212
Ave neighs/atom = 106.106
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 = 293.070161607641, Press = -6.2290298266774
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -15994.781   -15994.781   -16066.984   -16066.984    279.43047    279.43047    36863.247    36863.247   -1039.3237   -1039.3237 
   18000   -15994.201   -15994.201   -16075.083   -16075.083    313.02384    313.02384    36868.959    36868.959   -1896.9713   -1896.9713 
Loop time of 122.035 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.708 ns/day, 33.899 hours/ns, 8.194 timesteps/s
44.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 121.79     | 121.79     | 121.79     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064479   | 0.064479   | 0.064479   |   0.0 |  0.05
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.14983    | 0.14983    | 0.14983    |   0.0 |  0.12
Other   |            | 0.03153    |            |       |  0.03

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:    105994 ave 105994 max 105994 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  211988 ave 211988 max 211988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211988
Ave neighs/atom = 105.994
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 = 292.908314986369, Press = -5.92963729388973
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -15994.201   -15994.201   -16075.083   -16075.083    313.02384    313.02384    36868.959    36868.959   -1896.9713   -1896.9713 
   19000   -15995.087   -15995.087   -16073.225   -16073.225    302.40212    302.40212     36825.95     36825.95    415.13224    415.13224 
Loop time of 115.983 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.745 ns/day, 32.218 hours/ns, 8.622 timesteps/s
47.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.75     | 115.75     | 115.75     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034472   | 0.034472   | 0.034472   |   0.0 |  0.03
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.18988    | 0.18988    | 0.18988    |   0.0 |  0.16
Other   |            | 0.01143    |            |       |  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:    106219 ave 106219 max 106219 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  212438 ave 212438 max 212438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212438
Ave neighs/atom = 106.219
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 = 292.985294572816, Press = -8.11033319257433
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -15995.087   -15995.087   -16073.225   -16073.225    302.40212    302.40212     36825.95     36825.95    415.13224    415.13224 
   20000   -15993.802   -15993.802   -16072.445   -16072.445    304.35633    304.35633    36801.566    36801.566    1967.6266    1967.6266 
Loop time of 114.487 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.755 ns/day, 31.802 hours/ns, 8.735 timesteps/s
47.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.26     | 114.26     | 114.26     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04429    | 0.04429    | 0.04429    |   0.0 |  0.04
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.16986    | 0.16986    | 0.16986    |   0.0 |  0.15
Other   |            | 0.01149    |            |       |  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:    106345 ave 106345 max 106345 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  212690 ave 212690 max 212690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212690
Ave neighs/atom = 106.345
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 = 292.802035269476, Press = -4.17030568407946
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -15993.802   -15993.802   -16072.445   -16072.445    304.35633    304.35633    36801.566    36801.566    1967.6266    1967.6266 
   21000    -15992.34    -15992.34   -16072.341   -16072.341     309.6126     309.6126     36860.34     36860.34   -1157.9194   -1157.9194 
Loop time of 113.254 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.763 ns/day, 31.460 hours/ns, 8.830 timesteps/s
48.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113.03     | 113.03     | 113.03     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044598   | 0.044598   | 0.044598   |   0.0 |  0.04
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.17138    | 0.17138    | 0.17138    |   0.0 |  0.15
Other   |            | 0.01146    |            |       |  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:    106658 ave 106658 max 106658 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  213316 ave 213316 max 213316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213316
Ave neighs/atom = 106.658
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 = 292.852327142521, Press = -3.54557952886401
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -15992.34    -15992.34   -16072.341   -16072.341     309.6126     309.6126     36860.34     36860.34   -1157.9194   -1157.9194 
   22000   -15994.281   -15994.281   -16069.807   -16069.807    292.28995    292.28995    36863.025    36863.025   -1176.4137   -1176.4137 
Loop time of 129.845 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.665 ns/day, 36.068 hours/ns, 7.701 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.45     | 129.45     | 129.45     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070626   | 0.070626   | 0.070626   |   0.0 |  0.05
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.29141    | 0.29141    | 0.29141    |   0.0 |  0.22
Other   |            | 0.0315     |            |       |  0.02

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:    106155 ave 106155 max 106155 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  212310 ave 212310 max 212310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212310
Ave neighs/atom = 106.155
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 = 292.849934662318, Press = -4.26646822891725
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -15994.281   -15994.281   -16069.807   -16069.807    292.28995    292.28995    36863.025    36863.025   -1176.4137   -1176.4137 
   23000   -15993.115   -15993.115   -16068.569   -16068.569    292.01444    292.01444     36817.99     36817.99    1332.8052    1332.8052 
Loop time of 125.608 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.688 ns/day, 34.891 hours/ns, 7.961 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 125.34     | 125.34     | 125.34     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064735   | 0.064735   | 0.064735   |   0.0 |  0.05
Output  | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 |   0.0 |  0.00
Modify  | 0.19052    | 0.19052    | 0.19052    |   0.0 |  0.15
Other   |            | 0.01156    |            |       |  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:    106232 ave 106232 max 106232 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  212464 ave 212464 max 212464 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212464
Ave neighs/atom = 106.232
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 = 292.870830746381, Press = -1.18158906052191
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -15993.115   -15993.115   -16068.569   -16068.569    292.01444    292.01444     36817.99     36817.99    1332.8052    1332.8052 
   24000   -15994.678   -15994.678   -16074.785   -16074.785    310.02184    310.02184    36828.371    36828.371    266.23761    266.23761 
Loop time of 121.729 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.710 ns/day, 33.814 hours/ns, 8.215 timesteps/s
44.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 121.46     | 121.46     | 121.46     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11117    | 0.11117    | 0.11117    |   0.0 |  0.09
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.1506     | 0.1506     | 0.1506     |   0.0 |  0.12
Other   |            | 0.0114     |            |       |  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:    106344 ave 106344 max 106344 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  212688 ave 212688 max 212688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212688
Ave neighs/atom = 106.344
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 = 292.85204640478, Press = -3.41082841530981
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -15994.678   -15994.678   -16074.785   -16074.785    310.02184    310.02184    36828.371    36828.371    266.23761    266.23761 
   25000   -15994.012   -15994.012   -16071.459   -16071.459    299.72473    299.72473     36812.09     36812.09    1410.9013    1410.9013 
Loop time of 137.447 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.629 ns/day, 38.180 hours/ns, 7.276 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 137.18     | 137.18     | 137.18     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044829   | 0.044829   | 0.044829   |   0.0 |  0.03
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.18021    | 0.18021    | 0.18021    |   0.0 |  0.13
Other   |            | 0.03961    |            |       |  0.03

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:    106513 ave 106513 max 106513 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  213026 ave 213026 max 213026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213026
Ave neighs/atom = 106.513
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 = 292.857354590681, Press = -2.2232353070328
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -15994.012   -15994.012   -16071.459   -16071.459    299.72473    299.72473     36812.09     36812.09    1410.9013    1410.9013 
   26000    -15991.49    -15991.49   -16066.802   -16066.802     291.4666     291.4666    36820.738    36820.738    1376.6585    1376.6585 
Loop time of 123.517 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.700 ns/day, 34.310 hours/ns, 8.096 timesteps/s
44.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.18     | 123.18     | 123.18     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064738   | 0.064738   | 0.064738   |   0.0 |  0.05
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.24252    | 0.24252    | 0.24252    |   0.0 |  0.20
Other   |            | 0.03138    |            |       |  0.03

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:    106545 ave 106545 max 106545 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  213090 ave 213090 max 213090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213090
Ave neighs/atom = 106.545
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 = 292.958977241071, Press = -1.97954449198832
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000    -15991.49    -15991.49   -16066.802   -16066.802     291.4666     291.4666    36820.738    36820.738    1376.6585    1376.6585 
   27000   -15992.978   -15992.978   -16067.638   -16067.638    288.94202    288.94202     36872.43     36872.43   -1277.2854   -1277.2854 
Loop time of 117.305 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.737 ns/day, 32.585 hours/ns, 8.525 timesteps/s
46.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.98     | 116.98     | 116.98     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064896   | 0.064896   | 0.064896   |   0.0 |  0.06
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.23084    | 0.23084    | 0.23084    |   0.0 |  0.20
Other   |            | 0.03429    |            |       |  0.03

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:    106094 ave 106094 max 106094 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  212188 ave 212188 max 212188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212188
Ave neighs/atom = 106.094
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 = 292.914156576038, Press = -1.45813408997314
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -15992.978   -15992.978   -16067.638   -16067.638    288.94202    288.94202     36872.43     36872.43   -1277.2854   -1277.2854 
   28000   -15994.402   -15994.402   -16069.709   -16069.709    291.44495    291.44495    36871.189    36871.189   -1628.1911   -1628.1911 
Loop time of 107.274 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.805 ns/day, 29.798 hours/ns, 9.322 timesteps/s
51.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107        | 107        | 107        |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064532   | 0.064532   | 0.064532   |   0.0 |  0.06
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.19783    | 0.19783    | 0.19783    |   0.0 |  0.18
Other   |            | 0.012      |            |       |  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:    105889 ave 105889 max 105889 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  211778 ave 211778 max 211778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211778
Ave neighs/atom = 105.889
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 = 293.078095025525, Press = -2.26512957294054
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -15994.402   -15994.402   -16069.709   -16069.709    291.44495    291.44495    36871.189    36871.189   -1628.1911   -1628.1911 
   29000   -15991.895   -15991.895   -16069.442   -16069.442    300.11551    300.11551    36888.819    36888.819   -2423.8049   -2423.8049 
Loop time of 88.0065 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.982 ns/day, 24.446 hours/ns, 11.363 timesteps/s
61.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.773     | 87.773     | 87.773     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044261   | 0.044261   | 0.044261   |   0.0 |  0.05
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.15787    | 0.15787    | 0.15787    |   0.0 |  0.18
Other   |            | 0.03152    |            |       |  0.04

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:    106057 ave 106057 max 106057 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  212114 ave 212114 max 212114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212114
Ave neighs/atom = 106.057
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 = 293.073520044231, Press = -2.8467211462699
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -15991.895   -15991.895   -16069.442   -16069.442    300.11551    300.11551    36888.819    36888.819   -2423.8049   -2423.8049 
   30000   -15995.429   -15995.429   -16070.266   -16070.266      289.625      289.625    36806.385    36806.385    1667.1081    1667.1081 
Loop time of 87.5316 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.987 ns/day, 24.314 hours/ns, 11.424 timesteps/s
61.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.364     | 87.364     | 87.364     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024135   | 0.024135   | 0.024135   |   0.0 |  0.03
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.13227    | 0.13227    | 0.13227    |   0.0 |  0.15
Other   |            | 0.01165    |            |       |  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:    105893 ave 105893 max 105893 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  211786 ave 211786 max 211786 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211786
Ave neighs/atom = 105.893
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 = 293.008459469519, Press = -4.49414405494599
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -15995.429   -15995.429   -16070.266   -16070.266      289.625      289.625    36806.385    36806.385    1667.1081    1667.1081 
   31000   -15992.704   -15992.704   -16069.734   -16069.734    298.11437    298.11437    36794.046    36794.046    2591.2343    2591.2343 
Loop time of 77.9769 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.108 ns/day, 21.660 hours/ns, 12.824 timesteps/s
68.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.789     | 77.789     | 77.789     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024673   | 0.024673   | 0.024673   |   0.0 |  0.03
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.13225    | 0.13225    | 0.13225    |   0.0 |  0.17
Other   |            | 0.03136    |            |       |  0.04

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:    106429 ave 106429 max 106429 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  212858 ave 212858 max 212858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212858
Ave neighs/atom = 106.429
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 = 293.027635153077, Press = -1.19618073617063
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -15992.704   -15992.704   -16069.734   -16069.734    298.11437    298.11437    36794.046    36794.046    2591.2343    2591.2343 
   32000   -15992.339   -15992.339   -16069.155   -16069.155    297.28341    297.28341    36801.973    36801.973    2058.6473    2058.6473 
Loop time of 118.216 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.731 ns/day, 32.838 hours/ns, 8.459 timesteps/s
46.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 117.93     | 117.93     | 117.93     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064819   | 0.064819   | 0.064819   |   0.0 |  0.05
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.211      | 0.211      | 0.211      |   0.0 |  0.18
Other   |            | 0.01165    |            |       |  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:    106564 ave 106564 max 106564 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  213128 ave 213128 max 213128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213128
Ave neighs/atom = 106.564
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 = 292.9612244358, Press = -0.872554428284936
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -15992.339   -15992.339   -16069.155   -16069.155    297.28341    297.28341    36801.973    36801.973    2058.6473    2058.6473 
   33000   -15990.341   -15990.341   -16069.086   -16069.086    304.75461    304.75461    36847.597    36847.597   -121.92722   -121.92722 
Loop time of 129.288 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.668 ns/day, 35.913 hours/ns, 7.735 timesteps/s
43.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.88     | 128.88     | 128.88     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10517    | 0.10517    | 0.10517    |   0.0 |  0.08
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.29119    | 0.29119    | 0.29119    |   0.0 |  0.23
Other   |            | 0.01181    |            |       |  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:    106467 ave 106467 max 106467 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  212934 ave 212934 max 212934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212934
Ave neighs/atom = 106.467
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
36840.559683092

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0