# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.5878697186708446*${_u_distance}
variable latticeconst_converted equal 3.5878697186708446*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.58786971867084
Lattice spacing in x,y,z = 3.58787 3.58787 3.58787
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.8787 35.8787 35.8787)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000511169 secs

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

# specify which KIM Model to use
pair_style    kim EMT_Asap_MetalGlass_PaduraruKenoufiBailey_2007_CuZr__MO_987541074959_001
pair_coeff    * * Cu
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 46185.9620292588    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 46185.9620292588/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 46185.9620292588/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 46185.9620292588/(1*1*${_u_distance})
variable      V0_metal equal 46185.9620292588/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 46185.9620292588*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 46185.9620292588 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.29999
  ghost atom cutoff = 8.29999
  binsize = 4.14999, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.29999
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13913.455   -13913.455   -14085.664   -14085.664       333.15       333.15    46185.962    46185.962    3982.5338    3982.5338 
    1000   -13721.733   -13721.733   -13898.092   -13898.092    341.17832    341.17832     47078.08     47078.08    2238.2942    2238.2942 
Loop time of 100.24 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.862 ns/day, 27.845 hours/ns, 9.976 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.867     | 99.867     | 99.867     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12922    | 0.12922    | 0.12922    |   0.0 |  0.13
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.22346    | 0.22346    | 0.22346    |   0.0 |  0.22
Other   |            | 0.02055    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  800000 ave 800000 max 800000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800000
Ave neighs/atom = 200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13721.733   -13721.733   -13898.092   -13898.092    341.17832    341.17832     47078.08     47078.08    2238.2942    2238.2942 
    2000   -13741.965   -13741.965   -13910.133   -13910.133    325.33262    325.33262    47079.209    47079.209    367.08667    367.08667 
Loop time of 99.9381 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.865 ns/day, 27.761 hours/ns, 10.006 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.452     | 99.452     | 99.452     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15122    | 0.15122    | 0.15122    |   0.0 |  0.15
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.29422    | 0.29422    | 0.29422    |   0.0 |  0.29
Other   |            | 0.04052    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  804292 ave 804292 max 804292 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 804292
Ave neighs/atom = 201.073
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13741.965   -13741.965   -13910.133   -13910.133    325.33262    325.33262    47079.209    47079.209    367.08667    367.08667 
    3000   -13728.084   -13728.084    -13901.06    -13901.06    334.63278    334.63278    47159.641    47159.641   -576.13418   -576.13418 
Loop time of 100.533 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.859 ns/day, 27.926 hours/ns, 9.947 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.14     | 100.14     | 100.14     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091329   | 0.091329   | 0.091329   |   0.0 |  0.09
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.27592    | 0.27592    | 0.27592    |   0.0 |  0.27
Other   |            | 0.02073    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  803786 ave 803786 max 803786 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 803786
Ave neighs/atom = 200.946
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13728.084   -13728.084    -13901.06    -13901.06    334.63278    334.63278    47159.641    47159.641   -576.13418   -576.13418 
    4000   -13740.132   -13740.132   -13909.149   -13909.149    326.97589    326.97589    47103.225    47103.225   -128.66155   -128.66155 
Loop time of 94.071 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.918 ns/day, 26.131 hours/ns, 10.630 timesteps/s
53.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 93.584     | 93.584     | 93.584     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11127    | 0.11127    | 0.11127    |   0.0 |  0.12
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.33514    | 0.33514    | 0.33514    |   0.0 |  0.36
Other   |            | 0.04078    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  803522 ave 803522 max 803522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 803522
Ave neighs/atom = 200.881
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13740.132   -13740.132   -13909.149   -13909.149    326.97589    326.97589    47103.225    47103.225   -128.66155   -128.66155 
    5000   -13729.424   -13729.424   -13902.039   -13902.039    333.93514    333.93514    47109.381    47109.381    682.38267    682.38267 
Loop time of 100.75 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.858 ns/day, 27.986 hours/ns, 9.926 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    | 100.31     | 100.31     | 100.31     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071093   | 0.071093   | 0.071093   |   0.0 |  0.07
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34448    | 0.34448    | 0.34448    |   0.0 |  0.34
Other   |            | 0.02081    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  803700 ave 803700 max 803700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 803700
Ave neighs/atom = 200.925
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 = 338.045980217152, Press = 417.194898154212
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13729.424   -13729.424   -13902.039   -13902.039    333.93514    333.93514    47109.381    47109.381    682.38267    682.38267 
    6000   -13738.806   -13738.806   -13910.361   -13910.361    331.88485    331.88485    47099.097    47099.097   -185.91184   -185.91184 
Loop time of 111.38 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.776 ns/day, 30.939 hours/ns, 8.978 timesteps/s
44.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110.83     | 110.83     | 110.83     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11094    | 0.11094    | 0.11094    |   0.0 |  0.10
Output  | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 |   0.0 |  0.00
Modify  | 0.33874    | 0.33874    | 0.33874    |   0.0 |  0.30
Other   |            | 0.1006     |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  803966 ave 803966 max 803966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 803966
Ave neighs/atom = 200.992
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 = 333.137457670053, Press = 78.2196950914207
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13738.806   -13738.806   -13910.361   -13910.361    331.88485    331.88485    47099.097    47099.097   -185.91184   -185.91184 
    7000   -13732.143   -13732.143   -13904.742   -13904.742    333.90499    333.90499    47155.789    47155.789    -1078.869    -1078.869 
Loop time of 112.391 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.769 ns/day, 31.220 hours/ns, 8.897 timesteps/s
44.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 111.77     | 111.77     | 111.77     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18096    | 0.18096    | 0.18096    |   0.0 |  0.16
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.39771    | 0.39771    | 0.39771    |   0.0 |  0.35
Other   |            | 0.04074    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  803732 ave 803732 max 803732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 803732
Ave neighs/atom = 200.933
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 = 333.446872343846, Press = 24.8128930926626
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13732.143   -13732.143   -13904.742   -13904.742    333.90499    333.90499    47155.789    47155.789    -1078.869    -1078.869 
    8000   -13735.644   -13735.644   -13906.678   -13906.678     330.8778     330.8778    47163.638    47163.638   -1542.0025   -1542.0025 
Loop time of 127.813 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.676 ns/day, 35.504 hours/ns, 7.824 timesteps/s
38.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 126.9      | 126.9      | 126.9      |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20794    | 0.20794    | 0.20794    |   0.0 |  0.16
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.60191    | 0.60191    | 0.60191    |   0.0 |  0.47
Other   |            | 0.1006     |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  803320 ave 803320 max 803320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 803320
Ave neighs/atom = 200.83
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 = 332.93373618118, Press = 18.9945765278206
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13735.644   -13735.644   -13906.678   -13906.678     330.8778     330.8778    47163.638    47163.638   -1542.0025   -1542.0025 
    9000   -13735.311   -13735.311   -13906.955   -13906.955    332.05867    332.05867    47138.725    47138.725   -832.03424   -832.03424 
Loop time of 124.888 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.692 ns/day, 34.691 hours/ns, 8.007 timesteps/s
39.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 124.34     | 124.34     | 124.34     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13859    | 0.13859    | 0.13859    |   0.0 |  0.11
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.37873    | 0.37873    | 0.37873    |   0.0 |  0.30
Other   |            | 0.0277     |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  803118 ave 803118 max 803118 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 803118
Ave neighs/atom = 200.78
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 = 332.867566534313, Press = -1.20800870085561
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13735.311   -13735.311   -13906.955   -13906.955    332.05867    332.05867    47138.725    47138.725   -832.03424   -832.03424 
   10000   -13736.739   -13736.739   -13908.793   -13908.793    332.85058    332.85058    47100.002    47100.002    52.565597    52.565597 
Loop time of 123.518 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.699 ns/day, 34.310 hours/ns, 8.096 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.03     | 123.03     | 123.03     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071023   | 0.071023   | 0.071023   |   0.0 |  0.06
Output  | 0.0069089  | 0.0069089  | 0.0069089  |   0.0 |  0.01
Modify  | 0.30807    | 0.30807    | 0.30807    |   0.0 |  0.25
Other   |            | 0.1006     |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  803626 ave 803626 max 803626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 803626
Ave neighs/atom = 200.906
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 = 333.02674613843, Press = -5.78727661613309
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13736.739   -13736.739   -13908.793   -13908.793    332.85058    332.85058    47100.002    47100.002    52.565597    52.565597 
   11000   -13733.037   -13733.037   -13908.294   -13908.294    339.04737    339.04737    47114.454    47114.454   -211.37549   -211.37549 
Loop time of 124.306 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.695 ns/day, 34.529 hours/ns, 8.045 timesteps/s
39.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.63     | 123.63     | 123.63     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13089    | 0.13089    | 0.13089    |   0.0 |  0.11
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.46717    | 0.46717    | 0.46717    |   0.0 |  0.38
Other   |            | 0.07389    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  803802 ave 803802 max 803802 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 803802
Ave neighs/atom = 200.951
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 = 333.030745735081, Press = -5.67255293211339
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13733.037   -13733.037   -13908.294   -13908.294    339.04737    339.04737    47114.454    47114.454   -211.37549   -211.37549 
   12000   -13735.568   -13735.568   -13908.804   -13908.804    335.13555    335.13555    47070.367    47070.367     962.6042     962.6042 
Loop time of 124.868 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.692 ns/day, 34.685 hours/ns, 8.008 timesteps/s
39.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 124.31     | 124.31     | 124.31     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18374    | 0.18374    | 0.18374    |   0.0 |  0.15
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.33653    | 0.33653    | 0.33653    |   0.0 |  0.27
Other   |            | 0.04024    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  803560 ave 803560 max 803560 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 803560
Ave neighs/atom = 200.89
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 = 332.986834932244, Press = -5.74631075266729
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13735.568   -13735.568   -13908.804   -13908.804    335.13555    335.13555    47070.367    47070.367     962.6042     962.6042 
   13000   -13727.865   -13727.865   -13903.327   -13903.327    339.44195    339.44195    47104.576    47104.576    799.10212    799.10212 
Loop time of 123.831 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.698 ns/day, 34.397 hours/ns, 8.076 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.16     | 123.16     | 123.16     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17104    | 0.17104    | 0.17104    |   0.0 |  0.14
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.43895    | 0.43895    | 0.43895    |   0.0 |  0.35
Other   |            | 0.06048    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  804224 ave 804224 max 804224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 804224
Ave neighs/atom = 201.056
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
47111.5880636133

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0