# 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 4.049999862909317*${_u_distance}
variable latticeconst_converted equal 4.049999862909317*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.04999986290932
Lattice spacing in x,y,z = 4.05 4.05 4.05
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.5 40.5 40.5)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000339985 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_Mishin_2004_NiAl__MO_101214310689_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 66430.1182541106    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.1182541106/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.1182541106/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.1182541106/(1*1*${_u_distance})
variable      V0_metal equal 66430.1182541106/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66430.1182541106*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66430.1182541106 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 = 8.72488
  ghost atom cutoff = 8.72488
  binsize = 4.36244, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13278.129   -13278.129       -13440       -13440       313.15       313.15    66430.118    66430.118    2602.6765    2602.6765 
    1000   -13097.015   -13097.015   -13258.028   -13258.028    311.49101    311.49101     67578.43     67578.43   -668.78596   -668.78596 
Loop time of 40.0463 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.158 ns/day, 11.124 hours/ns, 24.971 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.386     | 39.386     | 39.386     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093088   | 0.093088   | 0.093088   |   0.0 |  0.23
Output  | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 |   0.0 |  0.00
Modify  | 0.46485    | 0.46485    | 0.46485    |   0.0 |  1.16
Other   |            | 0.1022     |            |       |  0.26

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:  704000 ave 704000 max 704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13097.015   -13097.015   -13258.028   -13258.028    311.49101    311.49101     67578.43     67578.43   -668.78596   -668.78596 
    2000    -13113.31    -13113.31   -13270.162   -13270.162    303.44049    303.44049    67401.758    67401.758    445.85975    445.85975 
Loop time of 38.7327 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.231 ns/day, 10.759 hours/ns, 25.818 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.045     | 38.045     | 38.045     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13418    | 0.13418    | 0.13418    |   0.0 |  0.35
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.46094    | 0.46094    | 0.46094    |   0.0 |  1.19
Other   |            | 0.09241    |            |       |  0.24

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:  662244 ave 662244 max 662244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 662244
Ave neighs/atom = 165.561
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -13113.31    -13113.31   -13270.162   -13270.162    303.44049    303.44049    67401.758    67401.758    445.85975    445.85975 
    3000   -13101.352   -13101.352   -13269.479   -13269.479    325.25255    325.25255    67427.766    67427.766     333.0091     333.0091 
Loop time of 37.7839 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.287 ns/day, 10.496 hours/ns, 26.466 timesteps/s
41.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.262     | 37.262     | 37.262     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15238    | 0.15238    | 0.15238    |   0.0 |  0.40
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.34715    | 0.34715    | 0.34715    |   0.0 |  0.92
Other   |            | 0.02213    |            |       |  0.06

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:  665852 ave 665852 max 665852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 665852
Ave neighs/atom = 166.463
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13101.352   -13101.352   -13269.479   -13269.479    325.25255    325.25255    67427.766    67427.766     333.0091     333.0091 
    4000     -13111.9     -13111.9   -13269.391   -13269.391    304.67659    304.67659    67468.586    67468.586   -210.15046   -210.15046 
Loop time of 37.652 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.295 ns/day, 10.459 hours/ns, 26.559 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.052     | 37.052     | 37.052     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16931    | 0.16931    | 0.16931    |   0.0 |  0.45
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.40882    | 0.40882    | 0.40882    |   0.0 |  1.09
Other   |            | 0.02203    |            |       |  0.06

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:  665750 ave 665750 max 665750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 665750
Ave neighs/atom = 166.438
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000     -13111.9     -13111.9   -13269.391   -13269.391    304.67659    304.67659    67468.586    67468.586   -210.15046   -210.15046 
    5000   -13102.619   -13102.619   -13266.775   -13266.775    317.57124    317.57124    67463.212    67463.212    97.071917    97.071917 
Loop time of 34.7577 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.486 ns/day, 9.655 hours/ns, 28.771 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.143     | 34.143     | 34.143     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10391    | 0.10391    | 0.10391    |   0.0 |  0.30
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.42834    | 0.42834    | 0.42834    |   0.0 |  1.23
Other   |            | 0.08225    |            |       |  0.24

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:  664750 ave 664750 max 664750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 664750
Ave neighs/atom = 166.188
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 = 318.302707538186, Press = 165.46666681853
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13102.619   -13102.619   -13266.775   -13266.775    317.57124    317.57124    67463.212    67463.212    97.071917    97.071917 
    6000   -13111.901   -13111.901   -13271.333   -13271.333    308.43118    308.43118    67385.443    67385.443    601.49589    601.49589 
Loop time of 36.8286 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.346 ns/day, 10.230 hours/ns, 27.153 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.316     | 36.316     | 36.316     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064091   | 0.064091   | 0.064091   |   0.0 |  0.17
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.39704    | 0.39704    | 0.39704    |   0.0 |  1.08
Other   |            | 0.05166    |            |       |  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:  664552 ave 664552 max 664552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 664552
Ave neighs/atom = 166.138
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 = 313.085026982901, Press = -6.95113201097939
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13111.901   -13111.901   -13271.333   -13271.333    308.43118    308.43118    67385.443    67385.443    601.49589    601.49589 
    7000   -13104.308   -13104.308   -13264.303   -13264.303    309.52273    309.52273    67600.005    67600.005   -1329.2092   -1329.2092 
Loop time of 36.4216 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.372 ns/day, 10.117 hours/ns, 27.456 timesteps/s
42.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.731     | 35.731     | 35.731     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13439    | 0.13439    | 0.13439    |   0.0 |  0.37
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.47416    | 0.47416    | 0.47416    |   0.0 |  1.30
Other   |            | 0.08225    |            |       |  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:  666196 ave 666196 max 666196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 666196
Ave neighs/atom = 166.549
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 = 313.408798801147, Press = -0.286190601376979
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13104.308   -13104.308   -13264.303   -13264.303    309.52273    309.52273    67600.005    67600.005   -1329.2092   -1329.2092 
    8000   -13107.511   -13107.511       -13268       -13268    310.47819    310.47819    67372.829    67372.829     901.2227     901.2227 
Loop time of 32.9298 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.624 ns/day, 9.147 hours/ns, 30.368 timesteps/s
46.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.332     | 32.332     | 32.332     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15397    | 0.15397    | 0.15397    |   0.0 |  0.47
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40202    | 0.40202    | 0.40202    |   0.0 |  1.22
Other   |            | 0.04175    |            |       |  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:  662322 ave 662322 max 662322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 662322
Ave neighs/atom = 165.581
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 = 313.291777654429, Press = 14.1114954887328
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13107.511   -13107.511       -13268       -13268    310.47819    310.47819    67372.829    67372.829     901.2227     901.2227 
    9000   -13104.884   -13104.884   -13268.036   -13268.036     315.6292     315.6292    67479.981    67479.981   -188.48156   -188.48156 
Loop time of 32.6174 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.649 ns/day, 9.060 hours/ns, 30.658 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.086     | 32.086     | 32.086     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096298   | 0.096298   | 0.096298   |   0.0 |  0.30
Output  | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 |   0.0 |  0.00
Modify  | 0.37269    | 0.37269    | 0.37269    |   0.0 |  1.14
Other   |            | 0.06192    |            |       |  0.19

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:  666048 ave 666048 max 666048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 666048
Ave neighs/atom = 166.512
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 = 313.705425188911, Press = -5.11547931959807
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13104.884   -13104.884   -13268.036   -13268.036     315.6292     315.6292    67479.981    67479.981   -188.48156   -188.48156 
   10000   -13104.247   -13104.247    -13266.04    -13266.04    312.99928    312.99928    67499.673    67499.673   -238.63428   -238.63428 
Loop time of 31.6826 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.727 ns/day, 8.801 hours/ns, 31.563 timesteps/s
48.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.255     | 31.255     | 31.255     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053443   | 0.053443   | 0.053443   |   0.0 |  0.17
Output  | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 |   0.0 |  0.00
Modify  | 0.35217    | 0.35217    | 0.35217    |   0.0 |  1.11
Other   |            | 0.02183    |            |       |  0.07

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:  664592 ave 664592 max 664592 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 664592
Ave neighs/atom = 166.148
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 = 313.550533715296, Press = 5.18185176919642
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13104.247   -13104.247    -13266.04    -13266.04    312.99928    312.99928    67499.673    67499.673   -238.63428   -238.63428 
   11000   -13107.983   -13107.983   -13269.929   -13269.929    313.29526    313.29526    67424.846    67424.846    343.61854    343.61854 
Loop time of 34.8707 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.478 ns/day, 9.686 hours/ns, 28.677 timesteps/s
44.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.383     | 34.383     | 34.383     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093993   | 0.093993   | 0.093993   |   0.0 |  0.27
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.37192    | 0.37192    | 0.37192    |   0.0 |  1.07
Other   |            | 0.02167    |            |       |  0.06

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:  663482 ave 663482 max 663482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 663482
Ave neighs/atom = 165.87
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 = 313.480879164794, Press = 1.62620895790985
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13107.983   -13107.983   -13269.929   -13269.929    313.29526    313.29526    67424.846    67424.846    343.61854    343.61854 
   12000   -13109.243   -13109.243   -13271.675   -13271.675    314.23524    314.23524    67542.366    67542.366   -1006.5654   -1006.5654 
Loop time of 33.4063 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.586 ns/day, 9.280 hours/ns, 29.934 timesteps/s
46.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.839     | 32.839     | 32.839     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07329    | 0.07329    | 0.07329    |   0.0 |  0.22
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.44202    | 0.44202    | 0.44202    |   0.0 |  1.32
Other   |            | 0.05171    |            |       |  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:  665436 ave 665436 max 665436 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 665436
Ave neighs/atom = 166.359
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 = 313.447013634175, Press = -1.37665997362969
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13109.243   -13109.243   -13271.675   -13271.675    314.23524    314.23524    67542.366    67542.366   -1006.5654   -1006.5654 
   13000   -13106.792   -13106.792   -13269.008   -13269.008    313.81818    313.81818    67406.629    67406.629    532.02114    532.02114 
Loop time of 32.6152 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.649 ns/day, 9.060 hours/ns, 30.661 timesteps/s
47.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.126     | 32.126     | 32.126     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09471    | 0.09471    | 0.09471    |   0.0 |  0.29
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.31268    | 0.31268    | 0.31268    |   0.0 |  0.96
Other   |            | 0.08198    |            |       |  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:  663480 ave 663480 max 663480 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 663480
Ave neighs/atom = 165.87
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 = 313.40199314843, Press = 8.0883217842475
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13106.792   -13106.792   -13269.008   -13269.008    313.81818    313.81818    67406.629    67406.629    532.02114    532.02114 
   14000   -13106.728   -13106.728   -13270.265   -13270.265    316.37361    316.37361    67366.271    67366.271    1027.9967    1027.9967 
Loop time of 34.8193 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.481 ns/day, 9.672 hours/ns, 28.720 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.17      | 34.17      | 34.17      |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18408    | 0.18408    | 0.18408    |   0.0 |  0.53
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.42311    | 0.42311    | 0.42311    |   0.0 |  1.22
Other   |            | 0.04186    |            |       |  0.12

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:  665632 ave 665632 max 665632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 665632
Ave neighs/atom = 166.408
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 = 313.290646620015, Press = -1.58693737570458
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13106.728   -13106.728   -13270.265   -13270.265    316.37361    316.37361    67366.271    67366.271    1027.9967    1027.9967 
   15000   -13107.805   -13107.805   -13270.809   -13270.809    315.34226    315.34226    67502.265    67502.265   -638.82018   -638.82018 
Loop time of 33.6505 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.568 ns/day, 9.347 hours/ns, 29.717 timesteps/s
46.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.959     | 32.959     | 32.959     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093755   | 0.093755   | 0.093755   |   0.0 |  0.28
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.53521    | 0.53521    | 0.53521    |   0.0 |  1.59
Other   |            | 0.06238    |            |       |  0.19

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:  666570 ave 666570 max 666570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 666570
Ave neighs/atom = 166.643
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
67458.0153086987

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0