# 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 4.03330184519291*${_u_distance}
variable latticeconst_converted equal 4.03330184519291*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.03330184519291
Lattice spacing in x,y,z = 4.0333 4.0333 4.0333
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.333 40.333 40.333)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000468016 secs

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005
pair_coeff    * * Al
mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 65611.8336561544    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65611.8336561544/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65611.8336561544/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 65611.8336561544/(1*1*${_u_distance})
variable      V0_metal equal 65611.8336561544/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 65611.8336561544*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 65611.8336561544 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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13306.613   -13306.613   -13478.822   -13478.822       333.15       333.15    65611.834    65611.834    2803.4255    2803.4255 
    1000   -13103.738   -13103.738   -13283.418   -13283.418    347.60258    347.60258    67297.293    67297.293   -1510.4799   -1510.4799 
Loop time of 50.0307 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.727 ns/day, 13.897 hours/ns, 19.988 timesteps/s
27.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.969     | 48.969     | 48.969     |   0.0 | 97.88
Neigh   | 0.078641   | 0.078641   | 0.078641   |   0.0 |  0.16
Comm    | 0.18315    | 0.18315    | 0.18315    |   0.0 |  0.37
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.70769    | 0.70769    | 0.70769    |   0.0 |  1.41
Other   |            | 0.09192    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  587732 ave 587732 max 587732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 587732
Ave neighs/atom = 146.933
Neighbor list builds = 1
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13103.738   -13103.738   -13283.418   -13283.418    347.60258    347.60258    67297.293    67297.293   -1510.4799   -1510.4799 
    2000   -13126.922   -13126.922   -13295.237   -13295.237      325.617      325.617    67037.959    67037.959    150.08006    150.08006 
Loop time of 49.4238 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.748 ns/day, 13.729 hours/ns, 20.233 timesteps/s
28.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.554     | 48.554     | 48.554     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20291    | 0.20291    | 0.20291    |   0.0 |  0.41
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.61545    | 0.61545    | 0.61545    |   0.0 |  1.25
Other   |            | 0.05174    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8193 ave 8193 max 8193 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  587800 ave 587800 max 587800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 587800
Ave neighs/atom = 146.95
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) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13126.922   -13126.922   -13295.237   -13295.237      325.617      325.617    67037.959    67037.959    150.08006    150.08006 
    3000   -13112.353   -13112.353   -13287.447   -13287.447    338.73053    338.73053    67144.472    67144.472   -97.909602   -97.909602 
Loop time of 48.7894 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.771 ns/day, 13.553 hours/ns, 20.496 timesteps/s
29.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.837     | 47.837     | 47.837     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20271    | 0.20271    | 0.20271    |   0.0 |  0.42
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.62788    | 0.62788    | 0.62788    |   0.0 |  1.29
Other   |            | 0.1219     |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  589754 ave 589754 max 589754 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 589754
Ave neighs/atom = 147.439
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) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13112.353   -13112.353   -13287.447   -13287.447    338.73053    338.73053    67144.472    67144.472   -97.909602   -97.909602 
    4000   -13124.706   -13124.706   -13294.562   -13294.562    328.59707    328.59707    67035.435    67035.435    243.39689    243.39689 
Loop time of 49.3865 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.749 ns/day, 13.718 hours/ns, 20.248 timesteps/s
28.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.443     | 48.443     | 48.443     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21369    | 0.21369    | 0.21369    |   0.0 |  0.43
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.61783    | 0.61783    | 0.61783    |   0.0 |  1.25
Other   |            | 0.112      |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  588864 ave 588864 max 588864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 588864
Ave neighs/atom = 147.216
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) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13124.706   -13124.706   -13294.562   -13294.562    328.59707    328.59707    67035.435    67035.435    243.39689    243.39689 
    5000   -13115.201   -13115.201   -13291.554   -13291.554    341.16727    341.16727    67134.467    67134.467    -581.6157    -581.6157 
Loop time of 48.2337 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.791 ns/day, 13.398 hours/ns, 20.732 timesteps/s
29.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.467     | 47.467     | 47.467     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15328    | 0.15328    | 0.15328    |   0.0 |  0.32
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.48867    | 0.48867    | 0.48867    |   0.0 |  1.01
Other   |            | 0.125      |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8194 ave 8194 max 8194 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  589878 ave 589878 max 589878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 589878
Ave neighs/atom = 147.47
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 = 336.115158998983, Press = -286.485776104552
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13115.201   -13115.201   -13291.554   -13291.554    341.16727    341.16727    67134.467    67134.467    -581.6157    -581.6157 
    6000    -13121.84    -13121.84   -13293.876   -13293.876    332.81498    332.81498    67015.603    67015.603    616.56352    616.56352 
Loop time of 47.6939 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.812 ns/day, 13.248 hours/ns, 20.967 timesteps/s
29.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.665     | 46.665     | 46.665     |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2237     | 0.2237     | 0.2237     |   0.0 |  0.47
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.74288    | 0.74288    | 0.74288    |   0.0 |  1.56
Other   |            | 0.06198    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  589144 ave 589144 max 589144 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 589144
Ave neighs/atom = 147.286
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 = 333.334357094235, Press = 1.10302278434693
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -13121.84    -13121.84   -13293.876   -13293.876    332.81498    332.81498    67015.603    67015.603    616.56352    616.56352 
    7000   -13115.378   -13115.378    -13286.06    -13286.06    330.19508    330.19508    67231.889    67231.889   -1095.6374   -1095.6374 
Loop time of 46.265 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.868 ns/day, 12.851 hours/ns, 21.615 timesteps/s
30.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.392     | 45.392     | 45.392     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25692    | 0.25692    | 0.25692    |   0.0 |  0.56
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.53433    | 0.53433    | 0.53433    |   0.0 |  1.15
Other   |            | 0.08185    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  590094 ave 590094 max 590094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 590094
Ave neighs/atom = 147.524
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 = 333.110020383187, Press = -16.0869434937531
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13115.378   -13115.378    -13286.06    -13286.06    330.19508    330.19508    67231.889    67231.889   -1095.6374   -1095.6374 
    8000   -13123.462   -13123.462   -13295.563   -13295.563    332.94161    332.94161    66925.889    66925.889    1410.0722    1410.0722 
Loop time of 42.95 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.012 ns/day, 11.931 hours/ns, 23.283 timesteps/s
33.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.361     | 42.361     | 42.361     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09342    | 0.09342    | 0.09342    |   0.0 |  0.22
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.43356    | 0.43356    | 0.43356    |   0.0 |  1.01
Other   |            | 0.06189    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  588306 ave 588306 max 588306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 588306
Ave neighs/atom = 147.077
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 = 333.110391502913, Press = 3.23264689855672
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13123.462   -13123.462   -13295.563   -13295.563    332.94161    332.94161    66925.889    66925.889    1410.0722    1410.0722 
    9000   -13116.195   -13116.195   -13288.258   -13288.258    332.86744    332.86744    67161.942    67161.942   -470.75585   -470.75585 
Loop time of 44.0147 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.963 ns/day, 12.226 hours/ns, 22.720 timesteps/s
32.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.237     | 43.237     | 43.237     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19347    | 0.19347    | 0.19347    |   0.0 |  0.44
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.56234    | 0.56234    | 0.56234    |   0.0 |  1.28
Other   |            | 0.02184    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  591172 ave 591172 max 591172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 591172
Ave neighs/atom = 147.793
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 = 332.706631877219, Press = -8.70368855019753
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13116.195   -13116.195   -13288.258   -13288.258    332.86744    332.86744    67161.942    67161.942   -470.75585   -470.75585 
   10000   -13116.667   -13116.667   -13291.247   -13291.247    337.73642    337.73642    67068.105    67068.105    275.10016    275.10016 
Loop time of 40.7143 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.122 ns/day, 11.310 hours/ns, 24.561 timesteps/s
34.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.916     | 39.916     | 39.916     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18312    | 0.18312    | 0.18312    |   0.0 |  0.45
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.55323    | 0.55323    | 0.55323    |   0.0 |  1.36
Other   |            | 0.0617     |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  588848 ave 588848 max 588848 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 588848
Ave neighs/atom = 147.212
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 = 332.780921446323, Press = 1.86952539001486
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13116.667   -13116.667   -13291.247   -13291.247    337.73642    337.73642    67068.105    67068.105    275.10016    275.10016 
   11000   -13115.734   -13115.734   -13285.926   -13285.926    329.24881    329.24881    67139.825    67139.825   -123.68215   -123.68215 
Loop time of 42.0808 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.053 ns/day, 11.689 hours/ns, 23.764 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.358     | 41.358     | 41.358     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15353    | 0.15353    | 0.15353    |   0.0 |  0.36
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.46758    | 0.46758    | 0.46758    |   0.0 |  1.11
Other   |            | 0.1018     |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8193 ave 8193 max 8193 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  589650 ave 589650 max 589650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 589650
Ave neighs/atom = 147.412
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 = 333.272176448276, Press = -1.09820804911053
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13115.734   -13115.734   -13285.926   -13285.926    329.24881    329.24881    67139.825    67139.825   -123.68215   -123.68215 
   12000   -13119.302   -13119.302   -13291.788   -13291.788    333.68637    333.68637    67056.708    67056.708    175.60748    175.60748 
Loop time of 39.7804 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.172 ns/day, 11.050 hours/ns, 25.138 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    | 39.032     | 39.032     | 39.032     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19371    | 0.19371    | 0.19371    |   0.0 |  0.49
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.45326    | 0.45326    | 0.45326    |   0.0 |  1.14
Other   |            | 0.1018     |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8193 ave 8193 max 8193 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  589694 ave 589694 max 589694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 589694
Ave neighs/atom = 147.423
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 = 333.274535942115, Press = -2.45384839137112
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13119.302   -13119.302   -13291.788   -13291.788    333.68637    333.68637    67056.708    67056.708    175.60748    175.60748 
   13000   -13113.603   -13113.603   -13288.846   -13288.846    339.01965    339.01965     67186.57     67186.57   -776.62656   -776.62656 
Loop time of 44.4709 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.943 ns/day, 12.353 hours/ns, 22.487 timesteps/s
31.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.855     | 43.855     | 43.855     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14328    | 0.14328    | 0.14328    |   0.0 |  0.32
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.43148    | 0.43148    | 0.43148    |   0.0 |  0.97
Other   |            | 0.04149    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  590196 ave 590196 max 590196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 590196
Ave neighs/atom = 147.549
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 = 333.507563999144, Press = 0.942193823926469
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13113.603   -13113.603   -13288.846   -13288.846    339.01965    339.01965     67186.57     67186.57   -776.62656   -776.62656 
   14000   -13120.553   -13120.553   -13293.409   -13293.409    334.40054    334.40054    67040.403    67040.403    433.86049    433.86049 
Loop time of 44.9808 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.921 ns/day, 12.495 hours/ns, 22.232 timesteps/s
31.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.341     | 44.341     | 44.341     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11378    | 0.11378    | 0.11378    |   0.0 |  0.25
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.43418    | 0.43418    | 0.43418    |   0.0 |  0.97
Other   |            | 0.09195    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  588964 ave 588964 max 588964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 588964
Ave neighs/atom = 147.241
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 = 333.471095037839, Press = -6.8434370917446
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13120.553   -13120.553   -13293.409   -13293.409    334.40054    334.40054    67040.403    67040.403    433.86049    433.86049 
   15000   -13115.687   -13115.687    -13291.15    -13291.15    339.44436    339.44436    67106.101    67106.101    -142.1626    -142.1626 
Loop time of 43.252 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.998 ns/day, 12.014 hours/ns, 23.120 timesteps/s
32.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.623     | 42.623     | 42.623     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15382    | 0.15382    | 0.15382    |   0.0 |  0.36
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.42298    | 0.42298    | 0.42298    |   0.0 |  0.98
Other   |            | 0.05175    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8192 ave 8192 max 8192 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  590204 ave 590204 max 590204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 590204
Ave neighs/atom = 147.551
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 = 333.656039542746, Press = 2.49343645869266
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13115.687   -13115.687    -13291.15    -13291.15    339.44436    339.44436    67106.101    67106.101    -142.1626    -142.1626 
   16000   -13122.893   -13122.893   -13293.821   -13293.821    330.67246    330.67246    67105.368    67105.368   -355.02421   -355.02421 
Loop time of 41.4069 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.087 ns/day, 11.502 hours/ns, 24.151 timesteps/s
34.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.635     | 40.635     | 40.635     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25436    | 0.25436    | 0.25436    |   0.0 |  0.61
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.46534    | 0.46534    | 0.46534    |   0.0 |  1.12
Other   |            | 0.05193    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  589332 ave 589332 max 589332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 589332
Ave neighs/atom = 147.333
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 = 333.588466681126, Press = -2.1282206362255
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13122.893   -13122.893   -13293.821   -13293.821    330.67246    330.67246    67105.368    67105.368   -355.02421   -355.02421 
   17000   -13116.264   -13116.264    -13288.54    -13288.54    333.27973    333.27973    67087.689    67087.689    250.12111    250.12111 
Loop time of 41.827 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.066 ns/day, 11.619 hours/ns, 23.908 timesteps/s
34.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.092     | 41.092     | 41.092     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19945    | 0.19945    | 0.19945    |   0.0 |  0.48
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.47403    | 0.47403    | 0.47403    |   0.0 |  1.13
Other   |            | 0.06186    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8193 ave 8193 max 8193 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  589490 ave 589490 max 589490 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 589490
Ave neighs/atom = 147.373
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 = 333.487461574602, Press = -1.08238557528076
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13116.264   -13116.264    -13288.54    -13288.54    333.27973    333.27973    67087.689    67087.689    250.12111    250.12111 
   18000   -13119.911   -13119.911   -13291.915   -13291.915    332.75232    332.75232    67116.188    67116.188   -375.27542   -375.27542 
Loop time of 41.6671 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.074 ns/day, 11.574 hours/ns, 24.000 timesteps/s
34.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.939     | 40.939     | 40.939     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15361    | 0.15361    | 0.15361    |   0.0 |  0.37
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.49249    | 0.49249    | 0.49249    |   0.0 |  1.18
Other   |            | 0.08189    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8191 ave 8191 max 8191 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  590208 ave 590208 max 590208 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 590208
Ave neighs/atom = 147.552
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 = 333.272266151217, Press = -1.92677993828436
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13119.911   -13119.911   -13291.915   -13291.915    332.75232    332.75232    67116.188    67116.188   -375.27542   -375.27542 
   19000   -13122.737   -13122.737   -13292.525   -13292.525    328.46501    328.46501    67007.599    67007.599    839.97822    839.97822 
Loop time of 38.9543 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.218 ns/day, 10.821 hours/ns, 25.671 timesteps/s
36.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.214     | 38.214     | 38.214     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20553    | 0.20553    | 0.20553    |   0.0 |  0.53
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.49262    | 0.49262    | 0.49262    |   0.0 |  1.26
Other   |            | 0.04186    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8194 ave 8194 max 8194 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  588914 ave 588914 max 588914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 588914
Ave neighs/atom = 147.228
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
67093.1261850853

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0