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

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

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.5213917642831802*${_u_distance}
variable latticeconst_converted equal 3.5213917642831802*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52139176428318
Lattice spacing in x,y,z = 3.52139 3.52139 3.52139
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.2139 35.2139 35.2139)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.020391 secs

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

# specify which KIM Model to use
pair_style meam/c
pair_coeff * * ./SM_078420412697_000-files/b'library.Ni_asadi.meam' Ni ./SM_078420412697_000-files/b'Ni_asadi.meam' Ni
mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43665.9620060214    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9620060214/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9620060214/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9620060214/(1*1*${_u_distance})
variable      V0_metal equal 43665.9620060214/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43665.9620060214*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43665.9620060214 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/c, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/c, 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) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17638.129   -17638.129       -17800       -17800       313.15       313.15    43665.962    43665.962    3959.5348    3959.5348 
    1000   -17465.797   -17465.797   -17626.782   -17626.782    311.43785    311.43785     44052.39     44052.39    2553.2273    2553.2273 
Loop time of 148.795 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.581 ns/day, 41.332 hours/ns, 6.721 timesteps/s
43.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 148.4      | 148.4      | 148.4      |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079914   | 0.079914   | 0.079914   |   0.0 |  0.05
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.27665    | 0.27665    | 0.27665    |   0.0 |  0.19
Other   |            | 0.04207    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    156000 ave 156000 max 156000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  312000 ave 312000 max 312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78
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) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17465.797   -17465.797   -17626.782   -17626.782    311.43785    311.43785     44052.39     44052.39    2553.2273    2553.2273 
    2000   -17474.753   -17474.753   -17642.488   -17642.488    324.49389    324.49389    44081.224    44081.224    264.29617    264.29617 
Loop time of 146.947 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.588 ns/day, 40.819 hours/ns, 6.805 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 146.42     | 146.42     | 146.42     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12056    | 0.12056    | 0.12056    |   0.0 |  0.08
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.34937    | 0.34937    | 0.34937    |   0.0 |  0.24
Other   |            | 0.06052    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157328 ave 157328 max 157328 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314656 ave 314656 max 314656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314656
Ave neighs/atom = 78.664
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) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17474.753   -17474.753   -17642.488   -17642.488    324.49389    324.49389    44081.224    44081.224    264.29617    264.29617 
    3000   -17474.689   -17474.689    -17638.77    -17638.77    317.42578    317.42578    44088.612    44088.612    249.23783    249.23783 
Loop time of 138.491 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.624 ns/day, 38.470 hours/ns, 7.221 timesteps/s
48.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.03     | 138.03     | 138.03     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12032    | 0.12032    | 0.12032    |   0.0 |  0.09
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.29969    | 0.29969    | 0.29969    |   0.0 |  0.22
Other   |            | 0.04035    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157223 ave 157223 max 157223 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314446 ave 314446 max 314446 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314446
Ave neighs/atom = 78.6115
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) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17474.689   -17474.689    -17638.77    -17638.77    317.42578    317.42578    44088.612    44088.612    249.23783    249.23783 
    4000   -17472.088   -17472.088   -17631.743   -17631.743     308.8645     308.8645    44097.969    44097.969    292.45577    292.45577 
Loop time of 135.719 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.637 ns/day, 37.700 hours/ns, 7.368 timesteps/s
48.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 135.34     | 135.34     | 135.34     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040104   | 0.040104   | 0.040104   |   0.0 |  0.03
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.29775    | 0.29775    | 0.29775    |   0.0 |  0.22
Other   |            | 0.04016    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157133 ave 157133 max 157133 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314266 ave 314266 max 314266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314266
Ave neighs/atom = 78.5665
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) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17472.088   -17472.088   -17631.743   -17631.743     308.8645     308.8645    44097.969    44097.969    292.45577    292.45577 
    5000   -17476.915   -17476.915   -17636.897   -17636.897    309.49593    309.49593    44103.779    44103.779   -326.93167   -326.93167 
Loop time of 133.251 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.648 ns/day, 37.014 hours/ns, 7.505 timesteps/s
49.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 132.81     | 132.81     | 132.81     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060295   | 0.060295   | 0.060295   |   0.0 |  0.05
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.34461    | 0.34461    | 0.34461    |   0.0 |  0.26
Other   |            | 0.04025    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157225 ave 157225 max 157225 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314450 ave 314450 max 314450 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314450
Ave neighs/atom = 78.6125
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 = 311.319145039774, Press = -451.005991454655
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17476.915   -17476.915   -17636.897   -17636.897    309.49593    309.49593    44103.779    44103.779   -326.93167   -326.93167 
    6000   -17471.021   -17471.021   -17635.159   -17635.159    317.53512    317.53512    44133.515    44133.515   -1359.4719   -1359.4719 
Loop time of 123.941 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.697 ns/day, 34.428 hours/ns, 8.068 timesteps/s
53.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.6      | 123.6      | 123.6      |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080104   | 0.080104   | 0.080104   |   0.0 |  0.06
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.22276    | 0.22276    | 0.22276    |   0.0 |  0.18
Other   |            | 0.04017    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157164 ave 157164 max 157164 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314328 ave 314328 max 314328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314328
Ave neighs/atom = 78.582
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 = 312.748990547326, Press = -43.8035669317644
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17471.021   -17471.021   -17635.159   -17635.159    317.53512    317.53512    44133.515    44133.515   -1359.4719   -1359.4719 
    7000   -17476.271   -17476.271   -17639.097   -17639.097    314.99721    314.99721    44153.894    44153.894   -2531.5113   -2531.5113 
Loop time of 140.405 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.615 ns/day, 39.001 hours/ns, 7.122 timesteps/s
46.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 139.91     | 139.91     | 139.91     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040111   | 0.040111   | 0.040111   |   0.0 |  0.03
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.43687    | 0.43687    | 0.43687    |   0.0 |  0.31
Other   |            | 0.01997    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157196 ave 157196 max 157196 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314392 ave 314392 max 314392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314392
Ave neighs/atom = 78.598
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 = 312.967313284005, Press = -22.1113438400711
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17476.271   -17476.271   -17639.097   -17639.097    314.99721    314.99721    44153.894    44153.894   -2531.5113   -2531.5113 
    8000   -17473.735   -17473.735   -17635.803   -17635.803    313.53195    313.53195    44160.411    44160.411   -2523.9389   -2523.9389 
Loop time of 169.585 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.509 ns/day, 47.107 hours/ns, 5.897 timesteps/s
38.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 168.94     | 168.94     | 168.94     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089996   | 0.089996   | 0.089996   |   0.0 |  0.05
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.45282    | 0.45282    | 0.45282    |   0.0 |  0.27
Other   |            | 0.1001     |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157071 ave 157071 max 157071 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314142 ave 314142 max 314142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314142
Ave neighs/atom = 78.5355
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 = 312.918191061647, Press = -6.39532680017362
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17473.735   -17473.735   -17635.803   -17635.803    313.53195    313.53195    44160.411    44160.411   -2523.9389   -2523.9389 
    9000   -17472.691   -17472.691   -17631.496   -17631.496    307.22065    307.22065    44128.964    44128.964   -912.61082   -912.61082 
Loop time of 165.208 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.523 ns/day, 45.891 hours/ns, 6.053 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 164.67     | 164.67     | 164.67     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09963    | 0.09963    | 0.09963    |   0.0 |  0.06
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.37787    | 0.37787    | 0.37787    |   0.0 |  0.23
Other   |            | 0.06317    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157085 ave 157085 max 157085 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314170 ave 314170 max 314170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314170
Ave neighs/atom = 78.5425
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 = 312.548295319389, Press = 1.35286737333222
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17472.691   -17472.691   -17631.496   -17631.496    307.22065    307.22065    44128.964    44128.964   -912.61082   -912.61082 
   10000    -17475.95    -17475.95   -17639.211   -17639.211    315.83897    315.83897    44114.092    44114.092   -907.98832   -907.98832 
Loop time of 162.869 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.530 ns/day, 45.241 hours/ns, 6.140 timesteps/s
40.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 162.48     | 162.48     | 162.48     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060199   | 0.060199   | 0.060199   |   0.0 |  0.04
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.26439    | 0.26439    | 0.26439    |   0.0 |  0.16
Other   |            | 0.05991    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157171 ave 157171 max 157171 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314342 ave 314342 max 314342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314342
Ave neighs/atom = 78.5855
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 = 312.809342773371, Press = -0.926272369144211
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -17475.95    -17475.95   -17639.211   -17639.211    315.83897    315.83897    44114.092    44114.092   -907.98832   -907.98832 
   11000   -17477.126   -17477.126   -17635.098   -17635.098    305.60754    305.60754    44103.495    44103.495   -184.66065   -184.66065 
Loop time of 165.852 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.521 ns/day, 46.070 hours/ns, 6.029 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 165.23     | 165.23     | 165.23     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099938   | 0.099938   | 0.099938   |   0.0 |  0.06
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.46452    | 0.46452    | 0.46452    |   0.0 |  0.28
Other   |            | 0.06014    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157114 ave 157114 max 157114 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314228 ave 314228 max 314228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314228
Ave neighs/atom = 78.557
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 = 313.111121329421, Press = 0.672538517400732
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17477.126   -17477.126   -17635.098   -17635.098    305.60754    305.60754    44103.495    44103.495   -184.66065   -184.66065 
   12000   -17478.255   -17478.255   -17638.261   -17638.261    309.54275    309.54275    44096.863    44096.863   -161.84322   -161.84322 
Loop time of 164.385 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.526 ns/day, 45.662 hours/ns, 6.083 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 164        | 164        | 164        |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079942   | 0.079942   | 0.079942   |   0.0 |  0.05
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.26301    | 0.26301    | 0.26301    |   0.0 |  0.16
Other   |            | 0.03994    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157137 ave 157137 max 157137 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314274 ave 314274 max 314274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314274
Ave neighs/atom = 78.5685
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
44098.4152390539

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0