# 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 4.35871958732605*${_u_distance}
variable latticeconst_converted equal 4.35871958732605*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  4.35871958732605
Lattice spacing in x,y,z = 4.35872 4.35872 4.35872
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (43.5872 43.5872 43.5872)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000216961 secs

variable mass_converted equal 151.964*${_u_mass}
variable mass_converted equal 151.964*1

# specify which KIM Model to use
pair_style    kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
pair_coeff    * * Eu
mass          1 ${mass_converted}
mass          1 151.964

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 82808.8570436932    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 82808.8570436932/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 82808.8570436932/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 82808.8570436932/(1*1*${_u_distance})
variable      V0_metal equal 82808.8570436932/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 82808.8570436932*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 82808.8570436932 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 = 20.5307
  ghost atom cutoff = 20.5307
  binsize = 10.2653, bins = 5 5 5
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 20.5307
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -6763.3225   -6763.3225   -6844.2376   -6844.2376       313.15       313.15    82808.857    82808.857    1043.7094    1043.7094 
    1000   -6730.2766   -6730.2766    -6811.816    -6811.816    315.56564    315.56564    83432.861    83432.861   -1350.3905   -1350.3905 
Loop time of 50.0411 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.727 ns/day, 13.900 hours/ns, 19.984 timesteps/s
23.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.108     | 49.108     | 49.108     |   0.0 | 98.14
Neigh   | 0.20695    | 0.20695    | 0.20695    |   0.0 |  0.41
Comm    | 0.38071    | 0.38071    | 0.38071    |   0.0 |  0.76
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.30781    | 0.30781    | 0.30781    |   0.0 |  0.62
Other   |            | 0.03748    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12859 ave 12859 max 12859 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:  1.76661e+06 ave 1.76661e+06 max 1.76661e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1766614
Ave neighs/atom = 883.307
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) = 10.71 | 10.71 | 10.71 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -6730.2766   -6730.2766    -6811.816    -6811.816    315.56564    315.56564    83432.861    83432.861   -1350.3905   -1350.3905 
    2000   -6770.5484   -6770.5484   -6853.3725   -6853.3725      320.538      320.538    83108.918    83108.918   -500.24905   -500.24905 
Loop time of 53.6387 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.611 ns/day, 14.900 hours/ns, 18.643 timesteps/s
23.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.617     | 52.617     | 52.617     |   0.0 | 98.09
Neigh   | 0.35246    | 0.35246    | 0.35246    |   0.0 |  0.66
Comm    | 0.37263    | 0.37263    | 0.37263    |   0.0 |  0.69
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.24901    | 0.24901    | 0.24901    |   0.0 |  0.46
Other   |            | 0.04796    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12835 ave 12835 max 12835 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:  1.75553e+06 ave 1.75553e+06 max 1.75553e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1755534
Ave neighs/atom = 877.767
Neighbor list builds = 2
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) = 10.71 | 10.71 | 10.71 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -6770.5484   -6770.5484   -6853.3725   -6853.3725      320.538      320.538    83108.918    83108.918   -500.24905   -500.24905 
    3000   -6826.3631   -6826.3631   -6903.7735   -6903.7735    299.58633    299.58633    82698.369    82698.369    670.41727    670.41727 
Loop time of 51.291 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.685 ns/day, 14.248 hours/ns, 19.497 timesteps/s
23.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.04      | 50.04      | 50.04      |   0.0 | 97.56
Neigh   | 0.53966    | 0.53966    | 0.53966    |   0.0 |  1.05
Comm    | 0.30792    | 0.30792    | 0.30792    |   0.0 |  0.60
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.34601    | 0.34601    | 0.34601    |   0.0 |  0.67
Other   |            | 0.05719    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12695 ave 12695 max 12695 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:  1.75816e+06 ave 1.75816e+06 max 1.75816e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1758162
Ave neighs/atom = 879.081
Neighbor list builds = 3
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) = 10.71 | 10.71 | 10.71 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -6826.3631   -6826.3631   -6903.7735   -6903.7735    299.58633    299.58633    82698.369    82698.369    670.41727    670.41727 
    4000   -6811.7453   -6811.7453   -6895.9773   -6895.9773    325.98637    325.98637     82864.02     82864.02    -479.2193    -479.2193 
Loop time of 49.1019 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.760 ns/day, 13.639 hours/ns, 20.366 timesteps/s
24.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.177     | 48.177     | 48.177     |   0.0 | 98.12
Neigh   | 0.3304     | 0.3304     | 0.3304     |   0.0 |  0.67
Comm    | 0.30913    | 0.30913    | 0.30913    |   0.0 |  0.63
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.2375     | 0.2375     | 0.2375     |   0.0 |  0.48
Other   |            | 0.0479     |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12659 ave 12659 max 12659 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:  1.75419e+06 ave 1.75419e+06 max 1.75419e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1754190
Ave neighs/atom = 877.095
Neighbor list builds = 2
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) = 10.71 | 10.71 | 10.71 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -6811.7453   -6811.7453   -6895.9773   -6895.9773    325.98637    325.98637     82864.02     82864.02    -479.2193    -479.2193 
    5000   -6822.1423   -6822.1423   -6900.7483   -6900.7483    304.21351    304.21351    82762.346    82762.346    522.28718    522.28718 
Loop time of 45.1384 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.914 ns/day, 12.538 hours/ns, 22.154 timesteps/s
26.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.307     | 44.307     | 44.307     |   0.0 | 98.16
Neigh   | 0.27872    | 0.27872    | 0.27872    |   0.0 |  0.62
Comm    | 0.19763    | 0.19763    | 0.19763    |   0.0 |  0.44
Output  | 0.030087   | 0.030087   | 0.030087   |   0.0 |  0.07
Modify  | 0.22754    | 0.22754    | 0.22754    |   0.0 |  0.50
Other   |            | 0.09748    |            |       |  0.22

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12675 ave 12675 max 12675 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:  1.75534e+06 ave 1.75534e+06 max 1.75534e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1755344
Ave neighs/atom = 877.672
Neighbor list builds = 2
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 = 313.725074797262, Press = 28.9474942858944
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -6822.1423   -6822.1423   -6900.7483   -6900.7483    304.21351    304.21351    82762.346    82762.346    522.28718    522.28718 
    6000    -6820.914    -6820.914   -6902.6384   -6902.6384    316.28192    316.28192    82711.306    82711.306    1191.0739    1191.0739 
Loop time of 46.8713 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.843 ns/day, 13.020 hours/ns, 21.335 timesteps/s
26.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.89      | 45.89      | 45.89      |   0.0 | 97.91
Neigh   | 0.28966    | 0.28966    | 0.28966    |   0.0 |  0.62
Comm    | 0.21879    | 0.21879    | 0.21879    |   0.0 |  0.47
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.40488    | 0.40488    | 0.40488    |   0.0 |  0.86
Other   |            | 0.06781    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12627 ave 12627 max 12627 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:  1.75321e+06 ave 1.75321e+06 max 1.75321e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1753210
Ave neighs/atom = 876.605
Neighbor list builds = 2
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 = 312.346616034221, Press = -12.0610933614274
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -6820.914    -6820.914   -6902.6384   -6902.6384    316.28192    316.28192    82711.306    82711.306    1191.0739    1191.0739 
    7000   -6824.7812   -6824.7812   -6905.8668   -6905.8668    313.80976    313.80976    82695.445    82695.445    1042.8103    1042.8103 
Loop time of 48.3777 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.786 ns/day, 13.438 hours/ns, 20.671 timesteps/s
24.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.833     | 47.833     | 47.833     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23391    | 0.23391    | 0.23391    |   0.0 |  0.48
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.24563    | 0.24563    | 0.24563    |   0.0 |  0.51
Other   |            | 0.06486    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12659 ave 12659 max 12659 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:  1.75691e+06 ave 1.75691e+06 max 1.75691e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1756910
Ave neighs/atom = 878.455
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 = 313.550720123096, Press = -14.8601435362587
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -6824.7812   -6824.7812   -6905.8668   -6905.8668    313.80976    313.80976    82695.445    82695.445    1042.8103    1042.8103 
    8000   -6820.4804   -6820.4804   -6903.8165   -6903.8165    322.51899    322.51899    82810.252    82810.252   -159.14504   -159.14504 
Loop time of 49.921 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.731 ns/day, 13.867 hours/ns, 20.032 timesteps/s
23.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.493     | 49.493     | 49.493     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11812    | 0.11812    | 0.11812    |   0.0 |  0.24
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.29236    | 0.29236    | 0.29236    |   0.0 |  0.59
Other   |            | 0.01747    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12647 ave 12647 max 12647 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:  1.75691e+06 ave 1.75691e+06 max 1.75691e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1756906
Ave neighs/atom = 878.453
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 = 313.061635487472, Press = -7.29015498961302
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -6820.4804   -6820.4804   -6903.8165   -6903.8165    322.51899    322.51899    82810.252    82810.252   -159.14504   -159.14504 
    9000   -6824.3103   -6824.3103   -6903.2163   -6903.2163    305.37414    305.37414    82775.118    82775.118    364.46831    364.46831 
Loop time of 46.817 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.845 ns/day, 13.005 hours/ns, 21.360 timesteps/s
25.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.005     | 46.005     | 46.005     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35946    | 0.35946    | 0.35946    |   0.0 |  0.77
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.36444    | 0.36444    | 0.36444    |   0.0 |  0.78
Other   |            | 0.08771    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12671 ave 12671 max 12671 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:  1.75496e+06 ave 1.75496e+06 max 1.75496e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1754962
Ave neighs/atom = 877.481
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 = 312.922508049646, Press = -3.21326972541642
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -6824.3103   -6824.3103   -6903.2163   -6903.2163    305.37414    305.37414    82775.118    82775.118    364.46831    364.46831 
   10000   -6822.4711   -6822.4711   -6903.9321   -6903.9321    315.26245    315.26245    82863.111    82863.111   -860.49212   -860.49212 
Loop time of 46.3903 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.862 ns/day, 12.886 hours/ns, 21.556 timesteps/s
25.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.694     | 45.694     | 45.694     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2672     | 0.2672     | 0.2672     |   0.0 |  0.58
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.41157    | 0.41157    | 0.41157    |   0.0 |  0.89
Other   |            | 0.01755    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12663 ave 12663 max 12663 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:  1.75601e+06 ave 1.75601e+06 max 1.75601e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1756010
Ave neighs/atom = 878.005
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 = 312.831967815294, Press = -4.84081618100399
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -6822.4711   -6822.4711   -6903.9321   -6903.9321    315.26245    315.26245    82863.111    82863.111   -860.49212   -860.49212 
   11000   -6825.5954   -6825.5954   -6903.1125   -6903.1125    299.99913    299.99913    82918.115    82918.115   -1533.9997   -1533.9997 
Loop time of 49.5918 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.742 ns/day, 13.776 hours/ns, 20.165 timesteps/s
24.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.623     | 48.623     | 48.623     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.47862    | 0.47862    | 0.47862    |   0.0 |  0.97
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.44253    | 0.44253    | 0.44253    |   0.0 |  0.89
Other   |            | 0.04807    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12627 ave 12627 max 12627 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:  1.75419e+06 ave 1.75419e+06 max 1.75419e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1754186
Ave neighs/atom = 877.093
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 = 312.88570248091, Press = -1.93758840692814
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -6825.5954   -6825.5954   -6903.1125   -6903.1125    299.99913    299.99913    82918.115    82918.115   -1533.9997   -1533.9997 
   12000   -6819.7983   -6819.7983     -6901.65     -6901.65    316.77446    316.77446    82801.107    82801.107    139.19517    139.19517 
Loop time of 45.9568 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.880 ns/day, 12.766 hours/ns, 21.760 timesteps/s
25.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.201     | 45.201     | 45.201     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19619    | 0.19619    | 0.19619    |   0.0 |  0.43
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.51224    | 0.51224    | 0.51224    |   0.0 |  1.11
Other   |            | 0.04733    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12641 ave 12641 max 12641 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:  1.7537e+06 ave 1.7537e+06 max 1.7537e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1753704
Ave neighs/atom = 876.852
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 = 312.791064736968, Press = 3.42932357730352
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -6819.7983   -6819.7983     -6901.65     -6901.65    316.77446    316.77446    82801.107    82801.107    139.19517    139.19517 
   13000    -6824.696    -6824.696   -6904.5069   -6904.5069    308.87622    308.87622    82769.405    82769.405    248.65961    248.65961 
Loop time of 42.6929 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.024 ns/day, 11.859 hours/ns, 23.423 timesteps/s
28.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.203     | 42.203     | 42.203     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.259      | 0.259      | 0.259      |   0.0 |  0.61
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.21276    | 0.21276    | 0.21276    |   0.0 |  0.50
Other   |            | 0.01824    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12641 ave 12641 max 12641 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:  1.75552e+06 ave 1.75552e+06 max 1.75552e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1755516
Ave neighs/atom = 877.758
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 = 312.84894304453, Press = 0.795565882402468
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -6824.696    -6824.696   -6904.5069   -6904.5069    308.87622    308.87622    82769.405    82769.405    248.65961    248.65961 
   14000   -6824.0554   -6824.0554   -6905.3227   -6905.3227    314.51271    314.51271     82788.73     82788.73   -33.725772   -33.725772 
Loop time of 40.4174 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.138 ns/day, 11.227 hours/ns, 24.742 timesteps/s
29.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.972     | 39.972     | 39.972     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20578    | 0.20578    | 0.20578    |   0.0 |  0.51
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.22187    | 0.22187    | 0.22187    |   0.0 |  0.55
Other   |            | 0.01745    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12647 ave 12647 max 12647 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:  1.75645e+06 ave 1.75645e+06 max 1.75645e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1756448
Ave neighs/atom = 878.224
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
82801.2840141801

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0