# 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 4.031036108732224*${_u_distance}
variable latticeconst_converted equal 4.031036108732224*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.03103610873222
Lattice spacing in x,y,z = 4.03104 4.03104 4.03104
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.3104 40.3104 40.3104)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000458002 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_LandaWynblattSiegel_2000_AlPb__MO_699137396381_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 65501.3219949122    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65501.3219949122/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65501.3219949122/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 65501.3219949122/(1*1*${_u_distance})
variable      V0_metal equal 65501.3219949122/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 65501.3219949122*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 65501.3219949122 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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   -13285.588   -13285.588    -13437.12    -13437.12       293.15       293.15    65501.322    65501.322    2471.0086    2471.0086 
    1000   -13132.915   -13132.915   -13293.351   -13293.351    310.37549    310.37549    66283.893    66283.893    1038.8938    1038.8938 
Loop time of 24.4391 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.535 ns/day, 6.789 hours/ns, 40.918 timesteps/s
34.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.737     | 23.737     | 23.737     |   0.0 | 97.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099665   | 0.099665   | 0.099665   |   0.0 |  0.41
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.52213    | 0.52213    | 0.52213    |   0.0 |  2.14
Other   |            | 0.07998    |            |       |  0.33

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   -13132.915   -13132.915   -13293.351   -13293.351    310.37549    310.37549    66283.893    66283.893    1038.8938    1038.8938 
    2000   -13139.271   -13139.271   -13291.049   -13291.049    293.62476    293.62476    66329.698    66329.698    354.63519    354.63519 
Loop time of 24.3347 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.550 ns/day, 6.760 hours/ns, 41.094 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.695     | 23.695     | 23.695     |   0.0 | 97.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13943    | 0.13943    | 0.13943    |   0.0 |  0.57
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.44056    | 0.44056    | 0.44056    |   0.0 |  1.81
Other   |            | 0.05973    |            |       |  0.25

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:  498546 ave 498546 max 498546 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498546
Ave neighs/atom = 124.636
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   -13139.271   -13139.271   -13291.049   -13291.049    293.62476    293.62476    66329.698    66329.698    354.63519    354.63519 
    3000   -13140.183   -13140.183   -13294.613   -13294.613    298.75493    298.75493    66362.438    66362.438   -269.96088   -269.96088 
Loop time of 25.1267 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.439 ns/day, 6.980 hours/ns, 39.798 timesteps/s
37.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.394     | 24.394     | 24.394     |   0.0 | 97.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11943    | 0.11943    | 0.11943    |   0.0 |  0.48
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.55287    | 0.55287    | 0.55287    |   0.0 |  2.20
Other   |            | 0.05995    |            |       |  0.24

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:  497196 ave 497196 max 497196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 497196
Ave neighs/atom = 124.299
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   -13140.183   -13140.183   -13294.613   -13294.613    298.75493    298.75493    66362.438    66362.438   -269.96088   -269.96088 
    4000   -13135.566   -13135.566   -13287.661   -13287.661    294.23812    294.23812    66375.599    66375.599    2.7161251    2.7161251 
Loop time of 24.9189 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.467 ns/day, 6.922 hours/ns, 40.130 timesteps/s
37.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.458     | 24.458     | 24.458     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038877   | 0.038877   | 0.038877   |   0.0 |  0.16
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.4017     | 0.4017     | 0.4017     |   0.0 |  1.61
Other   |            | 0.01979    |            |       |  0.08

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:  497182 ave 497182 max 497182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 497182
Ave neighs/atom = 124.296
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   -13135.566   -13135.566   -13287.661   -13287.661    294.23812    294.23812    66375.599    66375.599    2.7161251    2.7161251 
    5000   -13141.383   -13141.383   -13292.914   -13292.914    293.14614    293.14614    66379.055    66379.055   -385.12047   -385.12047 
Loop time of 23.7192 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.643 ns/day, 6.589 hours/ns, 42.160 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.178     | 23.178     | 23.178     |   0.0 | 97.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059096   | 0.059096   | 0.059096   |   0.0 |  0.25
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.42191    | 0.42191    | 0.42191    |   0.0 |  1.78
Other   |            | 0.05981    |            |       |  0.25

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:  495560 ave 495560 max 495560 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 495560
Ave neighs/atom = 123.89
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 = 289.999890985318, Press = -283.171749891228
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   -13141.383   -13141.383   -13292.914   -13292.914    293.14614    293.14614    66379.055    66379.055   -385.12047   -385.12047 
    6000    -13136.63    -13136.63   -13290.693   -13290.693    298.04581    298.04581    66463.933    66463.933   -1191.9581   -1191.9581 
Loop time of 22.6937 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.807 ns/day, 6.304 hours/ns, 44.065 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.229     | 22.229     | 22.229     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079055   | 0.079055   | 0.079055   |   0.0 |  0.35
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.34521    | 0.34521    | 0.34521    |   0.0 |  1.52
Other   |            | 0.04001    |            |       |  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:  496096 ave 496096 max 496096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 496096
Ave neighs/atom = 124.024
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 = 292.860117028223, Press = -45.1636134514337
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    -13136.63    -13136.63   -13290.693   -13290.693    298.04581    298.04581    66463.933    66463.933   -1191.9581   -1191.9581 
    7000   -13141.668   -13141.668   -13289.165   -13289.165    285.34314    285.34314     66466.75     66466.75   -1350.9954   -1350.9954 
Loop time of 23.6653 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.651 ns/day, 6.574 hours/ns, 42.256 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.201     | 23.201     | 23.201     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079355   | 0.079355   | 0.079355   |   0.0 |  0.34
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.3251     | 0.3251     | 0.3251     |   0.0 |  1.37
Other   |            | 0.0598     |            |       |  0.25

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:  494440 ave 494440 max 494440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 494440
Ave neighs/atom = 123.61
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 = 293.003526576289, Press = -11.481581380398
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   -13141.668   -13141.668   -13289.165   -13289.165    285.34314    285.34314     66466.75     66466.75   -1350.9954   -1350.9954 
    8000    -13133.09    -13133.09   -13287.395   -13287.395    298.51427    298.51427    66462.889    66462.889   -957.52344   -957.52344 
Loop time of 22.295 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.875 ns/day, 6.193 hours/ns, 44.853 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.773     | 21.773     | 21.773     |   0.0 | 97.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11917    | 0.11917    | 0.11917    |   0.0 |  0.53
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.32842    | 0.32842    | 0.32842    |   0.0 |  1.47
Other   |            | 0.07448    |            |       |  0.33

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:  493860 ave 493860 max 493860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 493860
Ave neighs/atom = 123.465
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 = 293.374765258443, Press = -3.45865903890762
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    -13133.09    -13133.09   -13287.395   -13287.395    298.51427    298.51427    66462.889    66462.889   -957.52344   -957.52344 
    9000   -13139.173   -13139.173   -13287.349   -13287.349      286.658      286.658    66400.775    66400.775   -324.49197   -324.49197 
Loop time of 23.4563 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.683 ns/day, 6.516 hours/ns, 42.632 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.808     | 22.808     | 22.808     |   0.0 | 97.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11941    | 0.11941    | 0.11941    |   0.0 |  0.51
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.4991     | 0.4991     | 0.4991     |   0.0 |  2.13
Other   |            | 0.02988    |            |       |  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:  494276 ave 494276 max 494276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 494276
Ave neighs/atom = 123.569
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 = 293.617626064648, Press = -0.327568175769783
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   -13139.173   -13139.173   -13287.349   -13287.349      286.658      286.658    66400.775    66400.775   -324.49197   -324.49197 
   10000   -13142.202   -13142.202    -13293.22    -13293.22    292.15403    292.15403    66358.318    66358.318   -96.323465   -96.323465 
Loop time of 22.9319 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.768 ns/day, 6.370 hours/ns, 43.607 timesteps/s
40.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.326     | 22.326     | 22.326     |   0.0 | 97.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079241   | 0.079241   | 0.079241   |   0.0 |  0.35
Output  | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 |   0.0 |  0.00
Modify  | 0.48698    | 0.48698    | 0.48698    |   0.0 |  2.12
Other   |            | 0.03974    |            |       |  0.17

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:  494874 ave 494874 max 494874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 494874
Ave neighs/atom = 123.719
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 = 293.744469042087, Press = -1.79438314348195
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   -13142.202   -13142.202    -13293.22    -13293.22    292.15403    292.15403    66358.318    66358.318   -96.323465   -96.323465 
   11000   -13137.926   -13137.926   -13290.503   -13290.503    295.17114    295.17114    66381.787    66381.787   -103.35822   -103.35822 
Loop time of 21.7533 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.972 ns/day, 6.043 hours/ns, 45.970 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    | 21.329     | 21.329     | 21.329     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038886   | 0.038886   | 0.038886   |   0.0 |  0.18
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.30519    | 0.30519    | 0.30519    |   0.0 |  1.40
Other   |            | 0.08052    |            |       |  0.37

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:  496884 ave 496884 max 496884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 496884
Ave neighs/atom = 124.221
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 = 293.527414353789, Press = -1.44224922583987
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   -13137.926   -13137.926   -13290.503   -13290.503    295.17114    295.17114    66381.787    66381.787   -103.35822   -103.35822 
   12000   -13141.532   -13141.532   -13290.225   -13290.225    287.65581    287.65581    66394.457    66394.457   -458.82979   -458.82979 
Loop time of 21.2411 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.068 ns/day, 5.900 hours/ns, 47.079 timesteps/s
43.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.615     | 20.615     | 20.615     |   0.0 | 97.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09911    | 0.09911    | 0.09911    |   0.0 |  0.47
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.44696    | 0.44696    | 0.44696    |   0.0 |  2.10
Other   |            | 0.08       |            |       |  0.38

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:  496346 ave 496346 max 496346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 496346
Ave neighs/atom = 124.087
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 = 293.190911801841, Press = -0.843272966758247
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   -13141.532   -13141.532   -13290.225   -13290.225    287.65581    287.65581    66394.457    66394.457   -458.82979   -458.82979 
   13000   -13141.629   -13141.629   -13290.089   -13290.089    287.20686    287.20686    66384.765    66384.765   -208.56756   -208.56756 
Loop time of 21.53 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.013 ns/day, 5.981 hours/ns, 46.447 timesteps/s
43.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.096     | 21.096     | 21.096     |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099032   | 0.099032   | 0.099032   |   0.0 |  0.46
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.31503    | 0.31503    | 0.31503    |   0.0 |  1.46
Other   |            | 0.01981    |            |       |  0.09

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:  496012 ave 496012 max 496012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 496012
Ave neighs/atom = 124.003
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
66362.6098104535

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0