# 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 5.430545687675476*${_u_distance}
variable latticeconst_converted equal 5.430545687675476*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.43054568767548
Lattice spacing in x,y,z = 5.43055 5.43055 5.43055
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (54.3055 54.3055 54.3055)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.000607014 secs

variable mass_converted equal 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

# specify which KIM Model to use
pair_style meam/spline
pair_coeff * * ./SM_622320990752_000-files/b'Si_1.meam.spline' Si
Reading potential file ./SM_622320990752_000-files/b'Si_1.meam.spline' with DATE: 2012-02-01
mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 160151.280490546    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160151.280490546/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160151.280490546/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160151.280490546/(1*1*${_u_distance})
variable      V0_metal equal 160151.280490546/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160151.280490546*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160151.280490546 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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  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) = 5.692 | 5.692 | 5.692 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36509.899   -36509.899    -36854.36    -36854.36       333.15       333.15    160151.28    160151.28    2297.3495    2297.3495 
    1000    -36116.69    -36116.69   -36460.865   -36460.865    332.87291    332.87291    158396.92    158396.92     214.4868     214.4868 
Loop time of 183.485 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.471 ns/day, 50.968 hours/ns, 5.450 timesteps/s
48.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 182.72     | 182.72     | 182.72     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096734   | 0.096734   | 0.096734   |   0.0 |  0.05
Output  | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 |   0.0 |  0.00
Modify  | 0.59187    | 0.59187    | 0.59187    |   0.0 |  0.32
Other   |            | 0.07983    |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    184000 ave 184000 max 184000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  368000 ave 368000 max 368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46
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) = 5.694 | 5.694 | 5.694 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -36116.69    -36116.69   -36460.865   -36460.865    332.87291    332.87291    158396.92    158396.92     214.4868     214.4868 
    2000   -36154.409   -36154.409   -36494.263   -36494.263    328.69438    328.69438    158520.25    158520.25    407.17252    407.17252 
Loop time of 181.647 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.476 ns/day, 50.457 hours/ns, 5.505 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 180.58     | 180.58     | 180.58     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15618    | 0.15618    | 0.15618    |   0.0 |  0.09
Output  | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 |   0.0 |  0.00
Modify  | 0.78509    | 0.78509    | 0.78509    |   0.0 |  0.43
Other   |            | 0.1221     |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    195456 ave 195456 max 195456 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  390912 ave 390912 max 390912 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 390912
Ave neighs/atom = 48.864
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) = 5.694 | 5.694 | 5.694 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36154.409   -36154.409   -36494.263   -36494.263    328.69438    328.69438    158520.25    158520.25    407.17252    407.17252 
    3000   -36128.334   -36128.334   -36477.266   -36477.266     337.4745     337.4745    158366.17    158366.17    230.80921    230.80921 
Loop time of 182.335 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.474 ns/day, 50.649 hours/ns, 5.484 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 181.53     | 181.53     | 181.53     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075783   | 0.075783   | 0.075783   |   0.0 |  0.04
Output  | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 |   0.0 |  0.00
Modify  | 0.68281    | 0.68281    | 0.68281    |   0.0 |  0.37
Other   |            | 0.04151    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    194070 ave 194070 max 194070 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  388140 ave 388140 max 388140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 388140
Ave neighs/atom = 48.5175
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) = 5.694 | 5.694 | 5.694 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -36128.334   -36128.334   -36477.266   -36477.266     337.4745     337.4745    158366.17    158366.17    230.80921    230.80921 
    4000   -36150.224   -36150.224    -36488.52    -36488.52    327.18736    327.18736    158532.74    158532.74   -46.137569   -46.137569 
Loop time of 182.179 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.474 ns/day, 50.605 hours/ns, 5.489 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 181.28     | 181.28     | 181.28     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13526    | 0.13526    | 0.13526    |   0.0 |  0.07
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.67999    | 0.67999    | 0.67999    |   0.0 |  0.37
Other   |            | 0.08075    |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6726 ave 6726 max 6726 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    195551 ave 195551 max 195551 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  391102 ave 391102 max 391102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 391102
Ave neighs/atom = 48.8877
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) = 5.694 | 5.694 | 5.694 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -36150.224   -36150.224    -36488.52    -36488.52    327.18736    327.18736    158532.74    158532.74   -46.137569   -46.137569 
    5000    -36130.67    -36130.67    -36477.46    -36477.46    335.40258    335.40258    158328.01    158328.01    645.84298    645.84298 
Loop time of 182.55 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.473 ns/day, 50.708 hours/ns, 5.478 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 181.53     | 181.53     | 181.53     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11546    | 0.11546    | 0.11546    |   0.0 |  0.06
Output  | 0.018764   | 0.018764   | 0.018764   |   0.0 |  0.01
Modify  | 0.80418    | 0.80418    | 0.80418    |   0.0 |  0.44
Other   |            | 0.08139    |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6729 ave 6729 max 6729 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    194538 ave 194538 max 194538 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  389076 ave 389076 max 389076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 389076
Ave neighs/atom = 48.6345
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 = 335.453379643679, Press = 34.1134955882826
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.694 | 5.694 | 5.694 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -36130.67    -36130.67    -36477.46    -36477.46    335.40258    335.40258    158328.01    158328.01    645.84298    645.84298 
    6000   -36148.109   -36148.109   -36485.973   -36485.973    326.76984    326.76984    158430.17    158430.17    191.22865    191.22865 
Loop time of 156.452 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.552 ns/day, 43.459 hours/ns, 6.392 timesteps/s
58.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 155.74     | 155.74     | 155.74     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11069    | 0.11069    | 0.11069    |   0.0 |  0.07
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.55887    | 0.55887    | 0.55887    |   0.0 |  0.36
Other   |            | 0.041      |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6726 ave 6726 max 6726 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    195299 ave 195299 max 195299 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  390598 ave 390598 max 390598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 390598
Ave neighs/atom = 48.8248
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 = 333.53150210024, Press = -29.1257771081888
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.694 | 5.694 | 5.694 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36148.109   -36148.109   -36485.973   -36485.973    326.76984    326.76984    158430.17    158430.17    191.22865    191.22865 
    7000   -36132.554   -36132.554   -36482.052   -36482.052    338.02153    338.02153    158464.38    158464.38    263.33027    263.33027 
Loop time of 160.017 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.540 ns/day, 44.449 hours/ns, 6.249 timesteps/s
57.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 159.2      | 159.2      | 159.2      |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074422   | 0.074422   | 0.074422   |   0.0 |  0.05
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.70114    | 0.70114    | 0.70114    |   0.0 |  0.44
Other   |            | 0.0407     |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    195001 ave 195001 max 195001 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  390002 ave 390002 max 390002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 390002
Ave neighs/atom = 48.7503
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 = 333.262596877783, Press = -9.87830219976403
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.694 | 5.694 | 5.694 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36132.554   -36132.554   -36482.052   -36482.052    338.02153    338.02153    158464.38    158464.38    263.33027    263.33027 
    8000   -36145.837   -36145.837   -36485.574   -36485.574    328.58133    328.58133    158503.67    158503.67   -335.31889   -335.31889 
Loop time of 147.215 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.587 ns/day, 40.893 hours/ns, 6.793 timesteps/s
62.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 146.5      | 146.5      | 146.5      |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11387    | 0.11387    | 0.11387    |   0.0 |  0.08
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.55573    | 0.55573    | 0.55573    |   0.0 |  0.38
Other   |            | 0.04344    |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6726 ave 6726 max 6726 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    194839 ave 194839 max 194839 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  389678 ave 389678 max 389678 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 389678
Ave neighs/atom = 48.7097
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 = 333.274374440223, Press = -10.689602411251
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.694 | 5.694 | 5.694 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36145.837   -36145.837   -36485.574   -36485.574    328.58133    328.58133    158503.67    158503.67   -335.31889   -335.31889 
    9000   -36134.024   -36134.024   -36481.121   -36481.121    335.69893    335.69893    158583.93    158583.93   -473.37746   -473.37746 
Loop time of 138.137 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.625 ns/day, 38.371 hours/ns, 7.239 timesteps/s
66.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 137.53     | 137.53     | 137.53     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094186   | 0.094186   | 0.094186   |   0.0 |  0.07
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.45721    | 0.45721    | 0.45721    |   0.0 |  0.33
Other   |            | 0.06041    |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    194922 ave 194922 max 194922 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  389844 ave 389844 max 389844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 389844
Ave neighs/atom = 48.7305
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 = 333.211051041791, Press = 2.89312028609759
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.694 | 5.694 | 5.694 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36134.024   -36134.024   -36481.121   -36481.121    335.69893    335.69893    158583.93    158583.93   -473.37746   -473.37746 
   10000   -36146.033   -36146.033   -36489.108   -36489.108    331.80892    331.80892    158470.84    158470.84    80.780313    80.780313 
Loop time of 138.706 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.623 ns/day, 38.529 hours/ns, 7.210 timesteps/s
66.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.11     | 138.11     | 138.11     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053648   | 0.053648   | 0.053648   |   0.0 |  0.04
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.48022    | 0.48022    | 0.48022    |   0.0 |  0.35
Other   |            | 0.06097    |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    194585 ave 194585 max 194585 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  389170 ave 389170 max 389170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 389170
Ave neighs/atom = 48.6463
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 = 333.241238267713, Press = 1.305481131971
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.694 | 5.694 | 5.694 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -36146.033   -36146.033   -36489.108   -36489.108    331.80892    331.80892    158470.84    158470.84    80.780313    80.780313 
   11000   -36131.684   -36131.684    -36479.15    -36479.15    336.05612    336.05612    158527.06    158527.06   -315.19341   -315.19341 
Loop time of 137.043 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.630 ns/day, 38.068 hours/ns, 7.297 timesteps/s
66.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 136.45     | 136.45     | 136.45     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053581   | 0.053581   | 0.053581   |   0.0 |  0.04
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.49801    | 0.49801    | 0.49801    |   0.0 |  0.36
Other   |            | 0.04068    |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6727 ave 6727 max 6727 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    194820 ave 194820 max 194820 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  389640 ave 389640 max 389640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 389640
Ave neighs/atom = 48.705
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 = 333.286846082913, Press = 0.812920694872571
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.694 | 5.694 | 5.694 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -36131.684   -36131.684    -36479.15    -36479.15    336.05612    336.05612    158527.06    158527.06   -315.19341   -315.19341 
   12000   -36143.378   -36143.378   -36489.483   -36489.483    334.73975    334.73975    158453.25    158453.25    164.50849    164.50849 
Loop time of 139.171 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.621 ns/day, 38.659 hours/ns, 7.185 timesteps/s
65.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.49     | 138.49     | 138.49     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084251   | 0.084251   | 0.084251   |   0.0 |  0.06
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.55593    | 0.55593    | 0.55593    |   0.0 |  0.40
Other   |            | 0.04049    |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6727 ave 6727 max 6727 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    194953 ave 194953 max 194953 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  389906 ave 389906 max 389906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 389906
Ave neighs/atom = 48.7383
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 = 333.336719935665, Press = 0.261331970594007
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.694 | 5.694 | 5.694 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -36143.378   -36143.378   -36489.483   -36489.483    334.73975    334.73975    158453.25    158453.25    164.50849    164.50849 
   13000   -36135.994   -36135.994   -36480.808   -36480.808    333.49062    333.49062    158569.66    158569.66   -609.16344   -609.16344 
Loop time of 171.216 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.505 ns/day, 47.560 hours/ns, 5.841 timesteps/s
53.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 170.12     | 170.12     | 170.12     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13744    | 0.13744    | 0.13744    |   0.0 |  0.08
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.80253    | 0.80253    | 0.80253    |   0.0 |  0.47
Other   |            | 0.1532     |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6726 ave 6726 max 6726 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    194867 ave 194867 max 194867 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  389734 ave 389734 max 389734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 389734
Ave neighs/atom = 48.7167
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 = 333.437286462957, Press = -2.42471378295995
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.694 | 5.694 | 5.694 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -36135.994   -36135.994   -36480.808   -36480.808    333.49062    333.49062    158569.66    158569.66   -609.16344   -609.16344 
   14000   -36145.614   -36145.614   -36485.723   -36485.723    328.94079    328.94079    158652.13    158652.13   -932.37638   -932.37638 
Loop time of 176.492 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.490 ns/day, 49.026 hours/ns, 5.666 timesteps/s
51.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 175.57     | 175.57     | 175.57     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11502    | 0.11502    | 0.11502    |   0.0 |  0.07
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.77173    | 0.77173    | 0.77173    |   0.0 |  0.44
Other   |            | 0.04049    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    194828 ave 194828 max 194828 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  389656 ave 389656 max 389656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 389656
Ave neighs/atom = 48.707
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 = 333.429443610998, Press = -1.19176442991342
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.694 | 5.694 | 5.694 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -36145.614   -36145.614   -36485.723   -36485.723    328.94079    328.94079    158652.13    158652.13   -932.37638   -932.37638 
   15000   -36136.892   -36136.892   -36482.223   -36482.223    333.99089    333.99089    158486.77    158486.77    -197.9809    -197.9809 
Loop time of 164.982 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.524 ns/day, 45.828 hours/ns, 6.061 timesteps/s
55.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 164.22     | 164.22     | 164.22     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095721   | 0.095721   | 0.095721   |   0.0 |  0.06
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.58356    | 0.58356    | 0.58356    |   0.0 |  0.35
Other   |            | 0.08231    |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6726 ave 6726 max 6726 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    194562 ave 194562 max 194562 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  389124 ave 389124 max 389124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 389124
Ave neighs/atom = 48.6405
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 = 333.264687778567, Press = 0.799027307681993
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.694 | 5.694 | 5.694 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -36136.892   -36136.892   -36482.223   -36482.223    333.99089    333.99089    158486.77    158486.77    -197.9809    -197.9809 
   16000   -36151.008   -36151.008   -36485.095   -36485.095    323.11656    323.11656    158387.87    158387.87    501.29749    501.29749 
Loop time of 150.018 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.576 ns/day, 41.672 hours/ns, 6.666 timesteps/s
61.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 149.31     | 149.31     | 149.31     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098241   | 0.098241   | 0.098241   |   0.0 |  0.07
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.53094    | 0.53094    | 0.53094    |   0.0 |  0.35
Other   |            | 0.08193    |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6727 ave 6727 max 6727 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    195000 ave 195000 max 195000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  390000 ave 390000 max 390000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 390000
Ave neighs/atom = 48.75
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 = 333.196733463968, Press = 0.315390505874574
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.694 | 5.694 | 5.694 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -36151.008   -36151.008   -36485.095   -36485.095    323.11656    323.11656    158387.87    158387.87    501.29749    501.29749 
   17000   -36135.792   -36135.792   -36480.374   -36480.374    333.26643    333.26643    158425.71    158425.71    48.076355    48.076355 
Loop time of 131.637 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.656 ns/day, 36.566 hours/ns, 7.597 timesteps/s
69.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 131.1      | 131.1      | 131.1      |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074384   | 0.074384   | 0.074384   |   0.0 |  0.06
Output  | 7.391e-05  | 7.391e-05  | 7.391e-05  |   0.0 |  0.00
Modify  | 0.3986     | 0.3986     | 0.3986     |   0.0 |  0.30
Other   |            | 0.0616     |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6727 ave 6727 max 6727 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    195036 ave 195036 max 195036 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  390072 ave 390072 max 390072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 390072
Ave neighs/atom = 48.759
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 = 333.127993674626, Press = -0.498380191839072
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.694 | 5.694 | 5.694 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -36135.792   -36135.792   -36480.374   -36480.374    333.26643    333.26643    158425.71    158425.71    48.076355    48.076355 
   18000    -36134.74    -36134.74   -36483.037   -36483.037    336.85987    336.85987    158406.54    158406.54    287.73333    287.73333 
Loop time of 164.605 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.525 ns/day, 45.724 hours/ns, 6.075 timesteps/s
55.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 163.86     | 163.86     | 163.86     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07054    | 0.07054    | 0.07054    |   0.0 |  0.04
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.61543    | 0.61543    | 0.61543    |   0.0 |  0.37
Other   |            | 0.05703    |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    195266 ave 195266 max 195266 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  390532 ave 390532 max 390532 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 390532
Ave neighs/atom = 48.8165
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 = 333.153711807045, Press = -0.406156018186493
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.694 | 5.694 | 5.694 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -36134.74    -36134.74   -36483.037   -36483.037    336.85987    336.85987    158406.54    158406.54    287.73333    287.73333 
   19000   -36132.768   -36132.768   -36482.622   -36482.622     338.3662     338.3662     158439.3     158439.3    133.37183    133.37183 
Loop time of 166.674 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.518 ns/day, 46.298 hours/ns, 6.000 timesteps/s
54.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 165.85     | 165.85     | 165.85     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08956    | 0.08956    | 0.08956    |   0.0 |  0.05
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.69861    | 0.69861    | 0.69861    |   0.0 |  0.42
Other   |            | 0.03734    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6730 ave 6730 max 6730 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    195254 ave 195254 max 195254 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  390508 ave 390508 max 390508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 390508
Ave neighs/atom = 48.8135
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 = 333.218257712886, Press = 1.06837710469627
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.694 | 5.694 | 5.694 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -36132.768   -36132.768   -36482.622   -36482.622     338.3662     338.3662     158439.3     158439.3    133.37183    133.37183 
   20000   -36147.754   -36147.754   -36486.112   -36486.112     327.2473     327.2473    158279.18    158279.18    907.16324    907.16324 
Loop time of 160.024 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.540 ns/day, 44.451 hours/ns, 6.249 timesteps/s
56.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 159.35     | 159.35     | 159.35     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074419   | 0.074419   | 0.074419   |   0.0 |  0.05
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.5413     | 0.5413     | 0.5413     |   0.0 |  0.34
Other   |            | 0.05743    |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6727 ave 6727 max 6727 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    194989 ave 194989 max 194989 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  389978 ave 389978 max 389978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 389978
Ave neighs/atom = 48.7473
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 = 333.216644448701, Press = 1.1041127118222
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.694 | 5.694 | 5.694 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -36147.754   -36147.754   -36486.112   -36486.112     327.2473     327.2473    158279.18    158279.18    907.16324    907.16324 
   21000   -36139.662   -36139.662   -36480.448   -36480.448    329.59492    329.59492    158397.37    158397.37    72.793129    72.793129 
Loop time of 163.355 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.529 ns/day, 45.376 hours/ns, 6.122 timesteps/s
55.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 162.61     | 162.61     | 162.61     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10911    | 0.10911    | 0.10911    |   0.0 |  0.07
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.57839    | 0.57839    | 0.57839    |   0.0 |  0.35
Other   |            | 0.05664    |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6726 ave 6726 max 6726 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    195333 ave 195333 max 195333 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  390666 ave 390666 max 390666 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 390666
Ave neighs/atom = 48.8332
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 = 333.144162994096, Press = -0.531511092393853
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.694 | 5.694 | 5.694 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -36139.662   -36139.662   -36480.448   -36480.448    329.59492    329.59492    158397.37    158397.37    72.793129    72.793129 
   22000    -36143.96    -36143.96   -36482.962   -36482.962    327.87064    327.87064    158480.61    158480.61    -200.8536    -200.8536 
Loop time of 159.387 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.542 ns/day, 44.274 hours/ns, 6.274 timesteps/s
57.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 158.61     | 158.61     | 158.61     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17032    | 0.17032    | 0.17032    |   0.0 |  0.11
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.55323    | 0.55323    | 0.55323    |   0.0 |  0.35
Other   |            | 0.05779    |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6728 ave 6728 max 6728 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    195284 ave 195284 max 195284 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  390568 ave 390568 max 390568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 390568
Ave neighs/atom = 48.821
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 = 333.153247773187, Press = -1.18628404573631
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.694 | 5.694 | 5.694 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000    -36143.96    -36143.96   -36482.962   -36482.962    327.87064    327.87064    158480.61    158480.61    -200.8536    -200.8536 
   23000   -36143.236   -36143.236   -36485.949   -36485.949    331.45885    331.45885    158612.57    158612.57   -480.33171   -480.33171 
Loop time of 176.432 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.490 ns/day, 49.009 hours/ns, 5.668 timesteps/s
51.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 175.74     | 175.74     | 175.74     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049641   | 0.049641   | 0.049641   |   0.0 |  0.03
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.56186    | 0.56186    | 0.56186    |   0.0 |  0.32
Other   |            | 0.07699    |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6726 ave 6726 max 6726 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    194971 ave 194971 max 194971 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  389942 ave 389942 max 389942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 389942
Ave neighs/atom = 48.7428
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 = 333.158889903232, Press = -1.59479224028681
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.694 | 5.694 | 5.694 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -36143.236   -36143.236   -36485.949   -36485.949    331.45885    331.45885    158612.57    158612.57   -480.33171   -480.33171 
   24000   -36138.419   -36138.419   -36488.469   -36488.469    338.55576    338.55576     158614.8     158614.8   -429.68283   -429.68283 
Loop time of 181.201 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.477 ns/day, 50.334 hours/ns, 5.519 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 180.42     | 180.42     | 180.42     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049067   | 0.049067   | 0.049067   |   0.0 |  0.03
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.63268    | 0.63268    | 0.63268    |   0.0 |  0.35
Other   |            | 0.09699    |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    194397 ave 194397 max 194397 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  388794 ave 388794 max 388794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 388794
Ave neighs/atom = 48.5992
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 = 333.067824364895, Press = 0.876004948236993
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.694 | 5.694 | 5.694 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -36138.419   -36138.419   -36488.469   -36488.469    338.55576    338.55576     158614.8     158614.8   -429.68283   -429.68283 
   25000   -36148.587   -36148.587   -36486.878   -36486.878     327.1825     327.1825    158594.16    158594.16   -475.28514   -475.28514 
Loop time of 181.499 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.476 ns/day, 50.416 hours/ns, 5.510 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 180.69     | 180.69     | 180.69     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088781   | 0.088781   | 0.088781   |   0.0 |  0.05
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.64828    | 0.64828    | 0.64828    |   0.0 |  0.36
Other   |            | 0.07632    |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6729 ave 6729 max 6729 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    194340 ave 194340 max 194340 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  388680 ave 388680 max 388680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 388680
Ave neighs/atom = 48.585
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 = 333.049202278422, Press = 0.554939066882024
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.694 | 5.694 | 5.694 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -36148.587   -36148.587   -36486.878   -36486.878     327.1825     327.1825    158594.16    158594.16   -475.28514   -475.28514 
   26000   -36140.292   -36140.292   -36480.832   -36480.832    329.35788    329.35788    158494.39    158494.39   -185.46487   -185.46487 
Loop time of 180.256 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.479 ns/day, 50.071 hours/ns, 5.548 timesteps/s
50.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 179.51     | 179.51     | 179.51     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088794   | 0.088794   | 0.088794   |   0.0 |  0.05
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.55996    | 0.55996    | 0.55996    |   0.0 |  0.31
Other   |            | 0.09656    |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    194453 ave 194453 max 194453 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  388906 ave 388906 max 388906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 388906
Ave neighs/atom = 48.6133
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
158475.308610543

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0