# 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 3.987558534741402*${_u_distance}
variable latticeconst_converted equal 3.987558534741402*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.9875585347414
Lattice spacing in x,y,z = 3.98756 3.98756 3.98756
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (39.8756 39.8756 39.8756)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.030478 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_JacobsenNorskovPuska_1987_Al__MO_411692133366_000
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 63404.6652224655    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 63404.6652224655/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 63404.6652224655/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 63404.6652224655/(1*1*${_u_distance})
variable      V0_metal equal 63404.6652224655/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 63404.6652224655*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 63404.6652224655 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
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13388.684   -13388.684   -13550.555   -13550.555       313.15       313.15    63404.665    63404.665    2726.8625    2726.8625 
    1000   -13209.971   -13209.971   -13378.528   -13378.528    326.08648    326.08648    64550.826    64550.826    979.60755    979.60755 
Loop time of 38.9293 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.219 ns/day, 10.814 hours/ns, 25.688 timesteps/s
25.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.062     | 38.062     | 38.062     |   0.0 | 97.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26339    | 0.26339    | 0.26339    |   0.0 |  0.68
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.49279    | 0.49279    | 0.49279    |   0.0 |  1.27
Other   |            | 0.1113     |            |       |  0.29

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:  560000 ave 560000 max 560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 140
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13209.971   -13209.971   -13378.528   -13378.528    326.08648    326.08648    64550.826    64550.826    979.60755    979.60755 
    2000   -13224.312   -13224.312   -13385.748   -13385.748     312.3106     312.3106    64529.524    64529.524    606.60568    606.60568 
Loop time of 42.3685 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.039 ns/day, 11.769 hours/ns, 23.602 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.567     | 41.567     | 41.567     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16575    | 0.16575    | 0.16575    |   0.0 |  0.39
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.61415    | 0.61415    | 0.61415    |   0.0 |  1.45
Other   |            | 0.02121    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6808 ave 6808 max 6808 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:  546372 ave 546372 max 546372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546372
Ave neighs/atom = 136.593
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13224.312   -13224.312   -13385.748   -13385.748     312.3106     312.3106    64529.524    64529.524    606.60568    606.60568 
    3000   -13219.434   -13219.434   -13381.401   -13381.401    313.33615    313.33615    64563.933    64563.933    470.23554    470.23554 
Loop time of 41.781 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.068 ns/day, 11.606 hours/ns, 23.934 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.764     | 40.764     | 40.764     |   0.0 | 97.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25485    | 0.25485    | 0.25485    |   0.0 |  0.61
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.67184    | 0.67184    | 0.67184    |   0.0 |  1.61
Other   |            | 0.09024    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6809 ave 6809 max 6809 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:  546350 ave 546350 max 546350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546350
Ave neighs/atom = 136.588
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13219.434   -13219.434   -13381.401   -13381.401    313.33615    313.33615    64563.933    64563.933    470.23554    470.23554 
    4000   -13220.256   -13220.256   -13382.796   -13382.796    314.44467    314.44467    64571.621    64571.621    236.49915    236.49915 
Loop time of 41.4616 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.084 ns/day, 11.517 hours/ns, 24.119 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.635     | 40.635     | 40.635     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19496    | 0.19496    | 0.19496    |   0.0 |  0.47
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.61135    | 0.61135    | 0.61135    |   0.0 |  1.47
Other   |            | 0.0199     |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6788 ave 6788 max 6788 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:  546310 ave 546310 max 546310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546310
Ave neighs/atom = 136.577
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13220.256   -13220.256   -13382.796   -13382.796    314.44467    314.44467    64571.621    64571.621    236.49915    236.49915 
    5000   -13222.373   -13222.373   -13382.149   -13382.149    309.09762    309.09762    64547.896    64547.896    580.09873    580.09873 
Loop time of 41.6735 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.073 ns/day, 11.576 hours/ns, 23.996 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.086     | 41.086     | 41.086     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13607    | 0.13607    | 0.13607    |   0.0 |  0.33
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40146    | 0.40146    | 0.40146    |   0.0 |  0.96
Other   |            | 0.05002    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6787 ave 6787 max 6787 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:  546224 ave 546224 max 546224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546224
Ave neighs/atom = 136.556
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 = 312.256078878189, Press = 236.665672865559
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13222.373   -13222.373   -13382.149   -13382.149    309.09762    309.09762    64547.896    64547.896    580.09873    580.09873 
    6000   -13218.317   -13218.317    -13381.54    -13381.54    315.76679    315.76679    64556.633    64556.633    552.61144    552.61144 
Loop time of 41.6772 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.073 ns/day, 11.577 hours/ns, 23.994 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.813     | 40.813     | 40.813     |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19527    | 0.19527    | 0.19527    |   0.0 |  0.47
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.61778    | 0.61778    | 0.61778    |   0.0 |  1.48
Other   |            | 0.05069    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6803 ave 6803 max 6803 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:  546312 ave 546312 max 546312 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546312
Ave neighs/atom = 136.578
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 = 312.51969656532, Press = 22.7507439058968
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13218.317   -13218.317    -13381.54    -13381.54    315.76679    315.76679    64556.633    64556.633    552.61144    552.61144 
    7000   -13222.192   -13222.192   -13384.502   -13384.502    313.99911    313.99911     64519.39     64519.39    780.33329    780.33329 
Loop time of 41.0852 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.103 ns/day, 11.413 hours/ns, 24.340 timesteps/s
25.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.283     | 40.283     | 40.283     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15542    | 0.15542    | 0.15542    |   0.0 |  0.38
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.62674    | 0.62674    | 0.62674    |   0.0 |  1.53
Other   |            | 0.02006    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6882 ave 6882 max 6882 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:  546314 ave 546314 max 546314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546314
Ave neighs/atom = 136.578
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 = 313.06948108854, Press = 7.83007024477642
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13222.192   -13222.192   -13384.502   -13384.502    313.99911    313.99911     64519.39     64519.39    780.33329    780.33329 
    8000   -13220.159   -13220.159   -13380.946   -13380.946    311.05371    311.05371     64466.28     64466.28     1845.327     1845.327 
Loop time of 40.5981 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.128 ns/day, 11.277 hours/ns, 24.632 timesteps/s
25.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.737     | 39.737     | 39.737     |   0.0 | 97.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10475    | 0.10475    | 0.10475    |   0.0 |  0.26
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.70657    | 0.70657    | 0.70657    |   0.0 |  1.74
Other   |            | 0.05003    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6758 ave 6758 max 6758 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:  546304 ave 546304 max 546304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546304
Ave neighs/atom = 136.576
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 = 312.795629049736, Press = 6.6298020780785
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13220.159   -13220.159   -13380.946   -13380.946    311.05371    311.05371     64466.28     64466.28     1845.327     1845.327 
    9000   -13219.322   -13219.322   -13383.423   -13383.423     317.4641     317.4641    64481.577    64481.577    1488.1511    1488.1511 
Loop time of 41.2439 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.095 ns/day, 11.457 hours/ns, 24.246 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    | 40.311     | 40.311     | 40.311     |   0.0 | 97.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13564    | 0.13564    | 0.13564    |   0.0 |  0.33
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.65677    | 0.65677    | 0.65677    |   0.0 |  1.59
Other   |            | 0.1407     |            |       |  0.34

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6834 ave 6834 max 6834 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:  546518 ave 546518 max 546518 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546518
Ave neighs/atom = 136.63
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 = 312.967124673776, Press = 4.77409586129093
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13219.322   -13219.322   -13383.423   -13383.423     317.4641     317.4641    64481.577    64481.577    1488.1511    1488.1511 
   10000   -13224.209   -13224.209   -13387.318   -13387.318    315.54457    315.54457    64516.733    64516.733    672.67596    672.67596 
Loop time of 40.8958 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.113 ns/day, 11.360 hours/ns, 24.452 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    | 40.063     | 40.063     | 40.063     |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13541    | 0.13541    | 0.13541    |   0.0 |  0.33
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.61729    | 0.61729    | 0.61729    |   0.0 |  1.51
Other   |            | 0.0804     |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6835 ave 6835 max 6835 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:  546590 ave 546590 max 546590 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546590
Ave neighs/atom = 136.648
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 = 312.743257913585, Press = 2.65136396096778
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13224.209   -13224.209   -13387.318   -13387.318    315.54457    315.54457    64516.733    64516.733    672.67596    672.67596 
   11000   -13219.497   -13219.497   -13383.486   -13383.486    317.24778    317.24778    64572.438    64572.438    220.89895    220.89895 
Loop time of 40.903 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.112 ns/day, 11.362 hours/ns, 24.448 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    | 40.14      | 40.14      | 40.14      |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.245      | 0.245      | 0.245      |   0.0 |  0.60
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.47752    | 0.47752    | 0.47752    |   0.0 |  1.17
Other   |            | 0.04057    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6839 ave 6839 max 6839 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:  546474 ave 546474 max 546474 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546474
Ave neighs/atom = 136.619
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 = 312.451311087513, Press = 1.75471315172098
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13219.497   -13219.497   -13383.486   -13383.486    317.24778    317.24778    64572.438    64572.438    220.89895    220.89895 
   12000   -13221.242   -13221.242   -13382.943   -13382.943    312.82062    312.82062    64566.267    64566.267    316.74648    316.74648 
Loop time of 40.5981 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.128 ns/day, 11.277 hours/ns, 24.632 timesteps/s
25.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.754     | 39.754     | 39.754     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1248     | 0.1248     | 0.1248     |   0.0 |  0.31
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.57833    | 0.57833    | 0.57833    |   0.0 |  1.42
Other   |            | 0.1405     |            |       |  0.35

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6720 ave 6720 max 6720 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:  546388 ave 546388 max 546388 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546388
Ave neighs/atom = 136.597
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 = 312.490621953403, Press = 1.71279848506553
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13221.242   -13221.242   -13382.943   -13382.943    312.82062    312.82062    64566.267    64566.267    316.74648    316.74648 
   13000   -13218.502   -13218.502   -13382.474   -13382.474     317.2158     317.2158    64559.262    64559.262    463.56756    463.56756 
Loop time of 40.8505 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.115 ns/day, 11.347 hours/ns, 24.480 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    | 40.079     | 40.079     | 40.079     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074757   | 0.074757   | 0.074757   |   0.0 |  0.18
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.58624    | 0.58624    | 0.58624    |   0.0 |  1.44
Other   |            | 0.1104     |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6777 ave 6777 max 6777 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:  546318 ave 546318 max 546318 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546318
Ave neighs/atom = 136.579
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 = 312.58604771087, Press = 0.885050344845184
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13218.502   -13218.502   -13382.474   -13382.474     317.2158     317.2158    64559.262    64559.262    463.56756    463.56756 
   14000   -13224.345   -13224.345    -13383.31    -13383.31    307.52859    307.52859    64480.161    64480.161    1426.8811    1426.8811 
Loop time of 41.3227 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.091 ns/day, 11.479 hours/ns, 24.200 timesteps/s
25.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.41      | 40.41      | 40.41      |   0.0 | 97.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22533    | 0.22533    | 0.22533    |   0.0 |  0.55
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.60688    | 0.60688    | 0.60688    |   0.0 |  1.47
Other   |            | 0.08052    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6773 ave 6773 max 6773 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:  546204 ave 546204 max 546204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546204
Ave neighs/atom = 136.551
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.462055472948, Press = 0.833821544767809
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13224.345   -13224.345    -13383.31    -13383.31    307.52859    307.52859    64480.161    64480.161    1426.8811    1426.8811 
   15000   -13213.819   -13213.819   -13382.733   -13382.733    326.77548    326.77548    64537.853    64537.853    847.99092    847.99092 
Loop time of 39.0911 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.210 ns/day, 10.859 hours/ns, 25.581 timesteps/s
26.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.248     | 38.248     | 38.248     |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14563    | 0.14563    | 0.14563    |   0.0 |  0.37
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.59745    | 0.59745    | 0.59745    |   0.0 |  1.53
Other   |            | 0.1002     |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6856 ave 6856 max 6856 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:  546498 ave 546498 max 546498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546498
Ave neighs/atom = 136.625
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 = 312.668755938544, Press = 0.408139724979342
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13213.819   -13213.819   -13382.733   -13382.733    326.77548    326.77548    64537.853    64537.853    847.99092    847.99092 
   16000   -13221.683   -13221.683   -13384.553   -13384.553    315.08311    315.08311    64535.793    64535.793    617.95513    617.95513 
Loop time of 38.4937 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.245 ns/day, 10.693 hours/ns, 25.978 timesteps/s
27.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.704     | 37.704     | 37.704     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16012    | 0.16012    | 0.16012    |   0.0 |  0.42
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.54901    | 0.54901    | 0.54901    |   0.0 |  1.43
Other   |            | 0.08026    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6745 ave 6745 max 6745 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:  546302 ave 546302 max 546302 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546302
Ave neighs/atom = 136.576
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 = 312.778363226963, Press = 0.843178108663071
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13221.683   -13221.683   -13384.553   -13384.553    315.08311    315.08311    64535.793    64535.793    617.95513    617.95513 
   17000   -13215.888   -13215.888   -13383.861   -13383.861    324.95536    324.95536    64551.515    64551.515    526.59321    526.59321 
Loop time of 40.1032 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.154 ns/day, 11.140 hours/ns, 24.936 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    | 39.462     | 39.462     | 39.462     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13478    | 0.13478    | 0.13478    |   0.0 |  0.34
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.4561     | 0.4561     | 0.4561     |   0.0 |  1.14
Other   |            | 0.05022    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6794 ave 6794 max 6794 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:  546420 ave 546420 max 546420 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546420
Ave neighs/atom = 136.605
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
64590.4656127775

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0