# 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 4.1529443442821545*${_u_distance}
variable latticeconst_converted equal 4.1529443442821545*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.15294434428215
Lattice spacing in x,y,z = 4.15294 4.15294 4.15294
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (41.5294 41.5294 41.5294)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000535011 secs

variable mass_converted equal 196.96655*${_u_mass}
variable mass_converted equal 196.96655*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_OBrienBarrPrice_2018_PtAu__MO_946831081299_000
pair_coeff    * * Au
mass          1 ${mass_converted}
mass          1 196.96655

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 71625.6098648055    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 71625.6098648055/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 71625.6098648055/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 71625.6098648055/(1*1*${_u_distance})
variable      V0_metal equal 71625.6098648055/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 71625.6098648055*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 71625.6098648055 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 = 7.75
  ghost atom cutoff = 7.75
  binsize = 3.875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -11981.287   -11981.287    -12132.82    -12132.82       293.15       293.15     71625.61     71625.61    2259.7018    2259.7018 
    1000   -11807.436   -11807.436    -11967.73    -11967.73    310.09918    310.09918    72895.809    72895.809    1066.6305    1066.6305 
Loop time of 17.4337 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.956 ns/day, 4.843 hours/ns, 57.360 timesteps/s
44.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.784     | 16.784     | 16.784     |   0.0 | 96.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059349   | 0.059349   | 0.059349   |   0.0 |  0.34
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.53035    | 0.53035    | 0.53035    |   0.0 |  3.04
Other   |            | 0.06018    |            |       |  0.35

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:  344000 ave 344000 max 344000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 344000
Ave neighs/atom = 86
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) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -11807.436   -11807.436    -11967.73    -11967.73    310.09918    310.09918    72895.809    72895.809    1066.6305    1066.6305 
    2000    -11826.59    -11826.59   -11975.029   -11975.029    287.16417    287.16417    72857.739    72857.739     710.0642     710.0642 
Loop time of 21.1802 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.079 ns/day, 5.883 hours/ns, 47.214 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.583     | 20.583     | 20.583     |   0.0 | 97.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17984    | 0.17984    | 0.17984    |   0.0 |  0.85
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.35671    | 0.35671    | 0.35671    |   0.0 |  1.68
Other   |            | 0.06021    |            |       |  0.28

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:  405284 ave 405284 max 405284 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405284
Ave neighs/atom = 101.321
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) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -11826.59    -11826.59   -11975.029   -11975.029    287.16417    287.16417    72857.739    72857.739     710.0642     710.0642 
    3000   -11827.303   -11827.303   -11975.269   -11975.269    286.25057    286.25057    72848.324    72848.324    720.98093    720.98093 
Loop time of 20.8199 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.150 ns/day, 5.783 hours/ns, 48.031 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.42      | 20.42      | 20.42      |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059373   | 0.059373   | 0.059373   |   0.0 |  0.29
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.28042    | 0.28042    | 0.28042    |   0.0 |  1.35
Other   |            | 0.06021    |            |       |  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:  404116 ave 404116 max 404116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404116
Ave neighs/atom = 101.029
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) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -11827.303   -11827.303   -11975.269   -11975.269    286.25057    286.25057    72848.324    72848.324    720.98093    720.98093 
    4000   -11823.773   -11823.773   -11975.939   -11975.939     294.3746     294.3746     72923.48     72923.48   -607.53786   -607.53786 
Loop time of 22.6324 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.818 ns/day, 6.287 hours/ns, 44.184 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    | 22.103     | 22.103     | 22.103     |   0.0 | 97.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079509   | 0.079509   | 0.079509   |   0.0 |  0.35
Output  | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 |   0.0 |  0.00
Modify  | 0.40981    | 0.40981    | 0.40981    |   0.0 |  1.81
Other   |            | 0.04       |            |       |  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:  404600 ave 404600 max 404600 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404600
Ave neighs/atom = 101.15
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) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -11823.773   -11823.773   -11975.939   -11975.939     294.3746     294.3746     72923.48     72923.48   -607.53786   -607.53786 
    5000   -11822.272   -11822.272   -11976.178   -11976.178    297.74097    297.74097      72917.5      72917.5    -580.0829    -580.0829 
Loop time of 21.0826 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.098 ns/day, 5.856 hours/ns, 47.432 timesteps/s
43.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.582     | 20.582     | 20.582     |   0.0 | 97.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059613   | 0.059613   | 0.059613   |   0.0 |  0.28
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.38066    | 0.38066    | 0.38066    |   0.0 |  1.81
Other   |            | 0.06006    |            |       |  0.28

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:  402802 ave 402802 max 402802 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 402802
Ave neighs/atom = 100.701
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 = 291.141023224506, Press = -337.965951689776
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11822.272   -11822.272   -11976.178   -11976.178    297.74097    297.74097      72917.5      72917.5    -580.0829    -580.0829 
    6000   -11827.337   -11827.337   -11977.282   -11977.282    290.08037    290.08037    72866.717    72866.717    174.44541    174.44541 
Loop time of 21.3621 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.045 ns/day, 5.934 hours/ns, 46.812 timesteps/s
42.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.87      | 20.87      | 20.87      |   0.0 | 97.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079792   | 0.079792   | 0.079792   |   0.0 |  0.37
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.37277    | 0.37277    | 0.37277    |   0.0 |  1.74
Other   |            | 0.03989    |            |       |  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:  402726 ave 402726 max 402726 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 402726
Ave neighs/atom = 100.681
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 = 293.549322626779, Press = 5.17431986896826
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -11827.337   -11827.337   -11977.282   -11977.282    290.08037    290.08037    72866.717    72866.717    174.44541    174.44541 
    7000    -11824.13    -11824.13   -11974.232   -11974.232    290.38258    290.38258    72936.882    72936.882   -565.46482   -565.46482 
Loop time of 20.918 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.130 ns/day, 5.811 hours/ns, 47.806 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.414     | 20.414     | 20.414     |   0.0 | 97.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059502   | 0.059502   | 0.059502   |   0.0 |  0.28
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.42429    | 0.42429    | 0.42429    |   0.0 |  2.03
Other   |            | 0.01993    |            |       |  0.10

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:  403616 ave 403616 max 403616 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 403616
Ave neighs/atom = 100.904
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 = 292.976176335011, Press = -15.4585133804403
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -11824.13    -11824.13   -11974.232   -11974.232    290.38258    290.38258    72936.882    72936.882   -565.46482   -565.46482 
    8000   -11824.437   -11824.437   -11974.791   -11974.791    290.86949    290.86949    72900.304    72900.304   -76.117536   -76.117536 
Loop time of 20.7456 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.165 ns/day, 5.763 hours/ns, 48.203 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.23      | 20.23      | 20.23      |   0.0 | 97.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059775   | 0.059775   | 0.059775   |   0.0 |  0.29
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.43582    | 0.43582    | 0.43582    |   0.0 |  2.10
Other   |            | 0.02039    |            |       |  0.10

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:  402678 ave 402678 max 402678 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 402678
Ave neighs/atom = 100.669
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 = 293.182052973751, Press = -11.8744673942211
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -11824.437   -11824.437   -11974.791   -11974.791    290.86949    290.86949    72900.304    72900.304   -76.117536   -76.117536 
    9000    -11827.05    -11827.05   -11977.865   -11977.865    291.76297    291.76297    72792.175    72792.175    1523.6041    1523.6041 
Loop time of 20.8823 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.137 ns/day, 5.801 hours/ns, 47.887 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.38      | 20.38      | 20.38      |   0.0 | 97.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12981    | 0.12981    | 0.12981    |   0.0 |  0.62
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.33121    | 0.33121    | 0.33121    |   0.0 |  1.59
Other   |            | 0.04139    |            |       |  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:  403354 ave 403354 max 403354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 403354
Ave neighs/atom = 100.838
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 = 293.000280665011, Press = 5.03993949058251
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -11827.05    -11827.05   -11977.865   -11977.865    291.76297    291.76297    72792.175    72792.175    1523.6041    1523.6041 
   10000    -11823.02    -11823.02   -11976.432   -11976.432    296.78563    296.78563    72843.191    72843.191     765.9999     765.9999 
Loop time of 20.3518 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.245 ns/day, 5.653 hours/ns, 49.136 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.742     | 19.742     | 19.742     |   0.0 | 97.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099939   | 0.099939   | 0.099939   |   0.0 |  0.49
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.48972    | 0.48972    | 0.48972    |   0.0 |  2.41
Other   |            | 0.02036    |            |       |  0.10

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:  404948 ave 404948 max 404948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404948
Ave neighs/atom = 101.237
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 = 292.980316164098, Press = -1.91012361575167
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -11823.02    -11823.02   -11976.432   -11976.432    296.78563    296.78563    72843.191    72843.191     765.9999     765.9999 
   11000   -11823.948   -11823.948   -11976.789   -11976.789    295.68208    295.68208    72820.285    72820.285    1208.7761    1208.7761 
Loop time of 19.3979 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.454 ns/day, 5.388 hours/ns, 51.552 timesteps/s
46.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.82      | 18.82      | 18.82      |   0.0 | 97.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10983    | 0.10983    | 0.10983    |   0.0 |  0.57
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.44823    | 0.44823    | 0.44823    |   0.0 |  2.31
Other   |            | 0.02018    |            |       |  0.10

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:  403964 ave 403964 max 403964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 403964
Ave neighs/atom = 100.991
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 = 293.109220986497, Press = 2.79843289875877
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -11823.948   -11823.948   -11976.789   -11976.789    295.68208    295.68208    72820.285    72820.285    1208.7761    1208.7761 
   12000   -11824.149   -11824.149   -11976.114   -11976.114     293.9872     293.9872    72862.766    72862.766    492.77315    492.77315 
Loop time of 18.285 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.725 ns/day, 5.079 hours/ns, 54.690 timesteps/s
49.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.792     | 17.792     | 17.792     |   0.0 | 97.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089689   | 0.089689   | 0.089689   |   0.0 |  0.49
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.34364    | 0.34364    | 0.34364    |   0.0 |  1.88
Other   |            | 0.06014    |            |       |  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:  404582 ave 404582 max 404582 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404582
Ave neighs/atom = 101.145
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 = 293.063002847482, Press = 1.39431363400493
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -11824.149   -11824.149   -11976.114   -11976.114     293.9872     293.9872    72862.766    72862.766    492.77315    492.77315 
   13000   -11819.902   -11819.902   -11974.118   -11974.118    298.34137    298.34137      72880.6      72880.6    401.43285    401.43285 
Loop time of 18.2398 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.737 ns/day, 5.067 hours/ns, 54.825 timesteps/s
49.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.667     | 17.667     | 17.667     |   0.0 | 96.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0713     | 0.0713     | 0.0713     |   0.0 |  0.39
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.44178    | 0.44178    | 0.44178    |   0.0 |  2.42
Other   |            | 0.06016    |            |       |  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:  403582 ave 403582 max 403582 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 403582
Ave neighs/atom = 100.895
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 = 293.035602128558, Press = 0.693003352009804
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -11819.902   -11819.902   -11974.118   -11974.118    298.34137    298.34137      72880.6      72880.6    401.43285    401.43285 
   14000   -11823.243   -11823.243   -11975.524   -11975.524    294.59746    294.59746    72898.557    72898.557    -212.4162    -212.4162 
Loop time of 15.9811 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.406 ns/day, 4.439 hours/ns, 62.574 timesteps/s
56.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.596     | 15.596     | 15.596     |   0.0 | 97.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082352   | 0.082352   | 0.082352   |   0.0 |  0.52
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.2825     | 0.2825     | 0.2825     |   0.0 |  1.77
Other   |            | 0.01994    |            |       |  0.12

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:  404048 ave 404048 max 404048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404048
Ave neighs/atom = 101.012
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 = 293.246274364555, Press = 0.923703120435264
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -11823.243   -11823.243   -11975.524   -11975.524    294.59746    294.59746    72898.557    72898.557    -212.4162    -212.4162 
   15000   -11828.412   -11828.412   -11976.552   -11976.552    286.58781    286.58781    72930.703    72930.703   -887.92519   -887.92519 
Loop time of 17.2634 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.005 ns/day, 4.795 hours/ns, 57.926 timesteps/s
52.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.938     | 16.938     | 16.938     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039258   | 0.039258   | 0.039258   |   0.0 |  0.23
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.24578    | 0.24578    | 0.24578    |   0.0 |  1.42
Other   |            | 0.03998    |            |       |  0.23

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:  403966 ave 403966 max 403966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 403966
Ave neighs/atom = 100.992
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 = 293.25806412845, Press = 1.0042249777951
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -11828.412   -11828.412   -11976.552   -11976.552    286.58781    286.58781    72930.703    72930.703   -887.92519   -887.92519 
   16000   -11822.358   -11822.358   -11975.388   -11975.388    296.04811    296.04811    72895.597    72895.597   -31.931959   -31.931959 
Loop time of 14.5729 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.929 ns/day, 4.048 hours/ns, 68.621 timesteps/s
61.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.251     | 14.251     | 14.251     |   0.0 | 97.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039156   | 0.039156   | 0.039156   |   0.0 |  0.27
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.26301    | 0.26301    | 0.26301    |   0.0 |  1.80
Other   |            | 0.01988    |            |       |  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:  402300 ave 402300 max 402300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 402300
Ave neighs/atom = 100.575
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 = 293.248655698464, Press = -0.397801843354989
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -11822.358   -11822.358   -11975.388   -11975.388    296.04811    296.04811    72895.597    72895.597   -31.931959   -31.931959 
   17000   -11826.038   -11826.038   -11978.449   -11978.449    294.84924    294.84924    72796.965    72796.965    1470.1328    1470.1328 
Loop time of 17.0347 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.072 ns/day, 4.732 hours/ns, 58.704 timesteps/s
52.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.679     | 16.679     | 16.679     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099704   | 0.099704   | 0.099704   |   0.0 |  0.59
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.2364     | 0.2364     | 0.2364     |   0.0 |  1.39
Other   |            | 0.02       |            |       |  0.12

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:  403218 ave 403218 max 403218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 403218
Ave neighs/atom = 100.805
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
72889.9272705986

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0