# 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 4.032073378562927*${_u_distance}
variable latticeconst_converted equal 4.032073378562927*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.03207337856293
Lattice spacing in x,y,z = 4.03207 4.03207 4.03207
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.3207 40.3207 40.3207)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.00995302 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_LiuLiuBorucki_1999_AlCu__MO_020851069572_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 65551.8995843062    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65551.8995843062/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65551.8995843062/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 65551.8995843062/(1*1*${_u_distance})
variable      V0_metal equal 65551.8995843062/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 65551.8995843062*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 65551.8995843062 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 = 7.68732
  ghost atom cutoff = 7.68732
  binsize = 3.84366, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.68732
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13278.156   -13278.156   -13440.027   -13440.027       313.15       313.15      65551.9      65551.9    2637.5333    2637.5333 
    1000   -13109.072   -13109.072   -13280.844   -13280.844    332.30387    332.30387    66565.616    66565.616   -226.27614   -226.27614 
Loop time of 21.6015 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.000 ns/day, 6.000 hours/ns, 46.293 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.944     | 20.944     | 20.944     |   0.0 | 96.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078308   | 0.078308   | 0.078308   |   0.0 |  0.36
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.5167     | 0.5167     | 0.5167     |   0.0 |  2.39
Other   |            | 0.06202    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  536000 ave 536000 max 536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13109.072   -13109.072   -13280.844   -13280.844    332.30387    332.30387    66565.616    66565.616   -226.27614   -226.27614 
    2000   -13118.981   -13118.981   -13279.612   -13279.612    310.75082    310.75082    66578.721    66578.721   -678.04305   -678.04305 
Loop time of 27.7754 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.111 ns/day, 7.715 hours/ns, 36.003 timesteps/s
33.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.191     | 27.191     | 27.191     |   0.0 | 97.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10904    | 0.10904    | 0.10904    |   0.0 |  0.39
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.43547    | 0.43547    | 0.43547    |   0.0 |  1.57
Other   |            | 0.03995    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  491960 ave 491960 max 491960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 491960
Ave neighs/atom = 122.99
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13118.981   -13118.981   -13279.612   -13279.612    310.75082    310.75082    66578.721    66578.721   -678.04305   -678.04305 
    3000    -13117.24    -13117.24   -13281.668   -13281.668    318.09665    318.09665    66518.729    66518.729   -167.15573   -167.15573 
Loop time of 27.7345 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.115 ns/day, 7.704 hours/ns, 36.056 timesteps/s
33.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.027     | 27.027     | 27.027     |   0.0 | 97.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099152   | 0.099152   | 0.099152   |   0.0 |  0.36
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.56793    | 0.56793    | 0.56793    |   0.0 |  2.05
Other   |            | 0.04002    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  491686 ave 491686 max 491686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 491686
Ave neighs/atom = 122.921
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -13117.24    -13117.24   -13281.668   -13281.668    318.09665    318.09665    66518.729    66518.729   -167.15573   -167.15573 
    4000    -13114.25    -13114.25   -13276.853   -13276.853    314.56556    314.56556    66528.497    66528.497    66.299859    66.299859 
Loop time of 27.7266 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.116 ns/day, 7.702 hours/ns, 36.067 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.063     | 27.063     | 27.063     |   0.0 | 97.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13913    | 0.13913    | 0.13913    |   0.0 |  0.50
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.48469    | 0.48469    | 0.48469    |   0.0 |  1.75
Other   |            | 0.03976    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  492844 ave 492844 max 492844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 492844
Ave neighs/atom = 123.211
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -13114.25    -13114.25   -13276.853   -13276.853    314.56556    314.56556    66528.497    66528.497    66.299859    66.299859 
    5000    -13119.25    -13119.25    -13280.68    -13280.68     312.2978     312.2978    66540.898    66540.898   -324.46285   -324.46285 
Loop time of 31.4085 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.751 ns/day, 8.725 hours/ns, 31.839 timesteps/s
29.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.673     | 30.673     | 30.673     |   0.0 | 97.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12944    | 0.12944    | 0.12944    |   0.0 |  0.41
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.58592    | 0.58592    | 0.58592    |   0.0 |  1.87
Other   |            | 0.02001    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  491738 ave 491738 max 491738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 491738
Ave neighs/atom = 122.934
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 = 310.033366349624, Press = -239.764180279507
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -13119.25    -13119.25    -13280.68    -13280.68     312.2978     312.2978    66540.898    66540.898   -324.46285   -324.46285 
    6000   -13115.027   -13115.027     -13278.5     -13278.5    316.24982    316.24982    66618.197    66618.197   -1132.3688   -1132.3688 
Loop time of 30.7344 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.811 ns/day, 8.537 hours/ns, 32.537 timesteps/s
30.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.106     | 30.106     | 30.106     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096611   | 0.096611   | 0.096611   |   0.0 |  0.31
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.47225    | 0.47225    | 0.47225    |   0.0 |  1.54
Other   |            | 0.05999    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  491852 ave 491852 max 491852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 491852
Ave neighs/atom = 122.963
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 = 312.791049285542, Press = -5.33445370098176
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13115.027   -13115.027     -13278.5     -13278.5    316.24982    316.24982    66618.197    66618.197   -1132.3688   -1132.3688 
    7000   -13118.683   -13118.683   -13282.061   -13282.061    316.06596    316.06596     66474.76     66474.76    375.49559    375.49559 
Loop time of 31.2304 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.767 ns/day, 8.675 hours/ns, 32.020 timesteps/s
29.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.631     | 30.631     | 30.631     |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099593   | 0.099593   | 0.099593   |   0.0 |  0.32
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.43992    | 0.43992    | 0.43992    |   0.0 |  1.41
Other   |            | 0.05986    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  490316 ave 490316 max 490316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 490316
Ave neighs/atom = 122.579
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 = 312.979463971844, Press = 14.2253749693782
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13118.683   -13118.683   -13282.061   -13282.061    316.06596    316.06596     66474.76     66474.76    375.49559    375.49559 
    8000   -13115.117   -13115.117   -13277.793   -13277.793     314.7069     314.7069    66398.787    66398.787    1402.7255    1402.7255 
Loop time of 30.6356 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.820 ns/day, 8.510 hours/ns, 32.642 timesteps/s
30.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.063     | 30.063     | 30.063     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10983    | 0.10983    | 0.10983    |   0.0 |  0.36
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.38229    | 0.38229    | 0.38229    |   0.0 |  1.25
Other   |            | 0.08026    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  493536 ave 493536 max 493536 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 493536
Ave neighs/atom = 123.384
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 = 312.983864888268, Press = -5.5975973509602
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13115.117   -13115.117   -13277.793   -13277.793     314.7069     314.7069    66398.787    66398.787    1402.7255    1402.7255 
    9000   -13122.024   -13122.024   -13280.914   -13280.914    307.38262    307.38262    66531.176    66531.176   -225.18517   -225.18517 
Loop time of 32.603 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.650 ns/day, 9.056 hours/ns, 30.672 timesteps/s
28.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.664     | 31.664     | 31.664     |   0.0 | 97.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22957    | 0.22957    | 0.22957    |   0.0 |  0.70
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.65951    | 0.65951    | 0.65951    |   0.0 |  2.02
Other   |            | 0.04998    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  493534 ave 493534 max 493534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 493534
Ave neighs/atom = 123.383
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 = 312.851219632811, Press = -9.8238581792873
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13122.024   -13122.024   -13280.914   -13280.914    307.38262    307.38262    66531.176    66531.176   -225.18517   -225.18517 
   10000    -13114.99    -13114.99   -13278.396   -13278.396    316.12022    316.12022    66606.678    66606.678   -848.74172   -848.74172 
Loop time of 33.1846 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.604 ns/day, 9.218 hours/ns, 30.134 timesteps/s
28.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.233     | 32.233     | 32.233     |   0.0 | 97.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12986    | 0.12986    | 0.12986    |   0.0 |  0.39
Output  | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 |   0.0 |  0.00
Modify  | 0.75164    | 0.75164    | 0.75164    |   0.0 |  2.27
Other   |            | 0.07042    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  492694 ave 492694 max 492694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 492694
Ave neighs/atom = 123.174
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 = 312.674307051279, Press = -2.97857153785052
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -13114.99    -13114.99   -13278.396   -13278.396    316.12022    316.12022    66606.678    66606.678   -848.74172   -848.74172 
   11000   -13118.716   -13118.716   -13280.965   -13280.965    313.88256    313.88256    66550.001    66550.001   -383.21842   -383.21842 
Loop time of 31.6144 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.733 ns/day, 8.782 hours/ns, 31.631 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    | 30.404     | 30.404     | 30.404     |   0.0 | 96.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28995    | 0.28995    | 0.28995    |   0.0 |  0.92
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.87146    | 0.87146    | 0.87146    |   0.0 |  2.76
Other   |            | 0.04899    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  490804 ave 490804 max 490804 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 490804
Ave neighs/atom = 122.701
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 = 312.602236244492, Press = 2.96455849209572
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13118.716   -13118.716   -13280.965   -13280.965    313.88256    313.88256    66550.001    66550.001   -383.21842   -383.21842 
   12000   -13111.275   -13111.275   -13276.449   -13276.449    319.53928    319.53928    66464.005    66464.005      962.987      962.987 
Loop time of 30.5317 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.830 ns/day, 8.481 hours/ns, 32.753 timesteps/s
30.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.77      | 29.77      | 29.77      |   0.0 | 97.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13012    | 0.13012    | 0.13012    |   0.0 |  0.43
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.59138    | 0.59138    | 0.59138    |   0.0 |  1.94
Other   |            | 0.04014    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  491618 ave 491618 max 491618 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 491618
Ave neighs/atom = 122.904
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 = 312.767309569965, Press = 0.748142261916637
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13111.275   -13111.275   -13276.449   -13276.449    319.53928    319.53928    66464.005    66464.005      962.987      962.987 
   13000   -13117.385   -13117.385   -13279.929   -13279.929    314.45159    314.45159    66474.219    66474.219    598.57185    598.57185 
Loop time of 32.4253 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.665 ns/day, 9.007 hours/ns, 30.840 timesteps/s
28.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.535     | 31.535     | 31.535     |   0.0 | 97.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20952    | 0.20952    | 0.20952    |   0.0 |  0.65
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.54118    | 0.54118    | 0.54118    |   0.0 |  1.67
Other   |            | 0.1401     |            |       |  0.43

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  492738 ave 492738 max 492738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 492738
Ave neighs/atom = 123.184
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 = 313.030445845665, Press = -3.70479900311207
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13117.385   -13117.385   -13279.929   -13279.929    314.45159    314.45159    66474.219    66474.219    598.57185    598.57185 
   14000   -13114.555   -13114.555   -13277.863   -13277.863    315.93093    315.93093    66550.363    66550.363   -104.83071   -104.83071 
Loop time of 32.9799 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.620 ns/day, 9.161 hours/ns, 30.321 timesteps/s
28.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.157     | 32.157     | 32.157     |   0.0 | 97.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099966   | 0.099966   | 0.099966   |   0.0 |  0.30
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.67259    | 0.67259    | 0.67259    |   0.0 |  2.04
Other   |            | 0.05041    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  493256 ave 493256 max 493256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 493256
Ave neighs/atom = 123.314
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 = 313.034228497317, Press = -1.59185095685835
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13114.555   -13114.555   -13277.863   -13277.863    315.93093    315.93093    66550.363    66550.363   -104.83071   -104.83071 
   15000   -13119.872   -13119.872   -13282.205   -13282.205    314.04433    314.04433    66522.499    66522.499   -243.22964   -243.22964 
Loop time of 30.9824 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.789 ns/day, 8.606 hours/ns, 32.276 timesteps/s
29.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.402     | 30.402     | 30.402     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069453   | 0.069453   | 0.069453   |   0.0 |  0.22
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.46061    | 0.46061    | 0.46061    |   0.0 |  1.49
Other   |            | 0.04998    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  491900 ave 491900 max 491900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 491900
Ave neighs/atom = 122.975
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 = 313.071846066758, Press = -0.382583072539337
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13119.872   -13119.872   -13282.205   -13282.205    314.04433    314.04433    66522.499    66522.499   -243.22964   -243.22964 
   16000   -13115.243   -13115.243   -13277.194   -13277.194     313.3053     313.3053    66536.975    66536.975    42.739693    42.739693 
Loop time of 32.7963 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.634 ns/day, 9.110 hours/ns, 30.491 timesteps/s
28.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.124     | 32.124     | 32.124     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12961    | 0.12961    | 0.12961    |   0.0 |  0.40
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.48214    | 0.48214    | 0.48214    |   0.0 |  1.47
Other   |            | 0.06003    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  492520 ave 492520 max 492520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 492520
Ave neighs/atom = 123.13
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
66528.9039359118

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0