# 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 4.056164935231209*${_u_distance}
variable latticeconst_converted equal 4.056164935231209*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.05616493523121
Lattice spacing in x,y,z = 4.05616 4.05616 4.05616
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.5616 40.5616 40.5616)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000408888 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 EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Au__MO_017524376569_001
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 66733.9480627777    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66733.9480627777/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66733.9480627777/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66733.9480627777/(1*1*${_u_distance})
variable      V0_metal equal 66733.9480627777/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66733.9480627777*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66733.9480627777 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 = 7.6001
  ghost atom cutoff = 7.6001
  binsize = 3.80005, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6001
      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   -15049.008   -15049.008    -15200.54    -15200.54       293.15       293.15    66733.948    66733.948    2425.3871    2425.3871 
    1000   -14875.456   -14875.456   -15031.475   -15031.475     301.8285     301.8285    68113.062    68113.062   -577.39148   -577.39148 
Loop time of 50.779 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.701 ns/day, 14.105 hours/ns, 19.693 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    | 50.392     | 50.392     | 50.392     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078524   | 0.078524   | 0.078524   |   0.0 |  0.15
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.28933    | 0.28933    | 0.28933    |   0.0 |  0.57
Other   |            | 0.01938    |            |       |  0.04

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   -14875.456   -14875.456   -15031.475   -15031.475     301.8285     301.8285    68113.062    68113.062   -577.39148   -577.39148 
    2000   -14891.335   -14891.335   -15044.576   -15044.576    296.45378    296.45378    68009.528    68009.528   -436.83255   -436.83255 
Loop time of 53.6199 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.611 ns/day, 14.894 hours/ns, 18.650 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    | 53.209     | 53.209     | 53.209     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098567   | 0.098567   | 0.098567   |   0.0 |  0.18
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.29274    | 0.29274    | 0.29274    |   0.0 |  0.55
Other   |            | 0.01915    |            |       |  0.04

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:  417210 ave 417210 max 417210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 417210
Ave neighs/atom = 104.302
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   -14891.335   -14891.335   -15044.576   -15044.576    296.45378    296.45378    68009.528    68009.528   -436.83255   -436.83255 
    3000   -14894.473   -14894.473   -15044.414   -15044.414     290.0722     290.0722    68023.778    68023.778   -801.77263   -801.77263 
Loop time of 54.3088 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.591 ns/day, 15.086 hours/ns, 18.413 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    | 53.876     | 53.876     | 53.876     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098766   | 0.098766   | 0.098766   |   0.0 |  0.18
Output  | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 |   0.0 |  0.00
Modify  | 0.3146     | 0.3146     | 0.3146     |   0.0 |  0.58
Other   |            | 0.01975    |            |       |  0.04

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:  417886 ave 417886 max 417886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 417886
Ave neighs/atom = 104.472
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   -14894.473   -14894.473   -15044.414   -15044.414     290.0722     290.0722    68023.778    68023.778   -801.77263   -801.77263 
    4000    -14890.14    -14890.14   -15043.864   -15043.864    297.38947    297.38947    67974.195    67974.195     569.9965     569.9965 
Loop time of 54.1001 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.597 ns/day, 15.028 hours/ns, 18.484 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    | 53.707     | 53.707     | 53.707     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058283   | 0.058283   | 0.058283   |   0.0 |  0.11
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.29567    | 0.29567    | 0.29567    |   0.0 |  0.55
Other   |            | 0.03936    |            |       |  0.07

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:  417374 ave 417374 max 417374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 417374
Ave neighs/atom = 104.344
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    -14890.14    -14890.14   -15043.864   -15043.864    297.38947    297.38947    67974.195    67974.195     569.9965     569.9965 
    5000   -14891.422   -14891.422   -15043.221   -15043.221    293.66557    293.66557    68038.896    68038.896   -865.17533   -865.17533 
Loop time of 53.8186 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.605 ns/day, 14.950 hours/ns, 18.581 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    | 53.387     | 53.387     | 53.387     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058014   | 0.058014   | 0.058014   |   0.0 |  0.11
Output  | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 |   0.0 |  0.00
Modify  | 0.33426    | 0.33426    | 0.33426    |   0.0 |  0.62
Other   |            | 0.03931    |            |       |  0.07

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:  418798 ave 418798 max 418798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 418798
Ave neighs/atom = 104.7
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 = 292.930431021717, Press = 153.592208739306
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   -14891.422   -14891.422   -15043.221   -15043.221    293.66557    293.66557    68038.896    68038.896   -865.17533   -865.17533 
    6000   -14894.904   -14894.904   -15044.585   -15044.585    289.56777    289.56777     68010.71     68010.71   -419.72746   -419.72746 
Loop time of 54.0636 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.598 ns/day, 15.018 hours/ns, 18.497 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    | 53.728     | 53.728     | 53.728     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038169   | 0.038169   | 0.038169   |   0.0 |  0.07
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.27784    | 0.27784    | 0.27784    |   0.0 |  0.51
Other   |            | 0.01945    |            |       |  0.04

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:  417286 ave 417286 max 417286 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 417286
Ave neighs/atom = 104.322
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 = 292.763423763184, Press = 29.0694332474738
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   -14894.904   -14894.904   -15044.585   -15044.585    289.56777    289.56777     68010.71     68010.71   -419.72746   -419.72746 
    7000   -14890.316   -14890.316    -15041.15    -15041.15    291.79779    291.79779    67956.686    67956.686    1461.6542    1461.6542 
Loop time of 51.9844 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.662 ns/day, 14.440 hours/ns, 19.237 timesteps/s
51.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.547     | 51.547     | 51.547     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038247   | 0.038247   | 0.038247   |   0.0 |  0.07
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.37975    | 0.37975    | 0.37975    |   0.0 |  0.73
Other   |            | 0.01959    |            |       |  0.04

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:  417444 ave 417444 max 417444 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 417444
Ave neighs/atom = 104.361
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 = 293.046685726381, Press = 16.6160920413168
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   -14890.316   -14890.316    -15041.15    -15041.15    291.79779    291.79779    67956.686    67956.686    1461.6542    1461.6542 
    8000    -14896.14    -14896.14   -15043.543   -15043.543    285.16137    285.16137    68015.815    68015.815   -541.52677   -541.52677 
Loop time of 49.6687 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.740 ns/day, 13.797 hours/ns, 20.133 timesteps/s
54.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.262     | 49.262     | 49.262     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038587   | 0.038587   | 0.038587   |   0.0 |  0.08
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.31874    | 0.31874    | 0.31874    |   0.0 |  0.64
Other   |            | 0.04922    |            |       |  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:  419446 ave 419446 max 419446 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 419446
Ave neighs/atom = 104.862
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 = 293.068114206642, Press = 8.52112127336622
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    -14896.14    -14896.14   -15043.543   -15043.543    285.16137    285.16137    68015.815    68015.815   -541.52677   -541.52677 
    9000   -14888.322   -14888.322   -15041.369   -15041.369    296.07905    296.07905    67936.887    67936.887    1938.4668    1938.4668 
Loop time of 48.3733 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.786 ns/day, 13.437 hours/ns, 20.673 timesteps/s
56.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.036     | 48.036     | 48.036     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03846    | 0.03846    | 0.03846    |   0.0 |  0.08
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.27895    | 0.27895    | 0.27895    |   0.0 |  0.58
Other   |            | 0.02013    |            |       |  0.04

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:  417898 ave 417898 max 417898 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 417898
Ave neighs/atom = 104.475
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 = 292.925208724161, Press = 7.45912088564772
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   -14888.322   -14888.322   -15041.369   -15041.369    296.07905    296.07905    67936.887    67936.887    1938.4668    1938.4668 
   10000    -14893.18    -14893.18   -15043.111   -15043.111    290.05198    290.05198     68035.96     68035.96    -831.1833    -831.1833 
Loop time of 49.7069 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.738 ns/day, 13.807 hours/ns, 20.118 timesteps/s
54.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.302     | 49.302     | 49.302     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078034   | 0.078034   | 0.078034   |   0.0 |  0.16
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.27757    | 0.27757    | 0.27757    |   0.0 |  0.56
Other   |            | 0.04942    |            |       |  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:  419736 ave 419736 max 419736 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 419736
Ave neighs/atom = 104.934
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.938586192902, Press = 0.547173101915748
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    -14893.18    -14893.18   -15043.111   -15043.111    290.05198    290.05198     68035.96     68035.96    -831.1833    -831.1833 
   11000   -14888.073   -14888.073   -15040.721   -15040.721    295.30855    295.30855    68063.932    68063.932   -1046.6295   -1046.6295 
Loop time of 49.7797 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.736 ns/day, 13.828 hours/ns, 20.089 timesteps/s
54.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.373     | 49.373     | 49.373     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038692   | 0.038692   | 0.038692   |   0.0 |  0.08
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.32806    | 0.32806    | 0.32806    |   0.0 |  0.66
Other   |            | 0.03943    |            |       |  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:  417776 ave 417776 max 417776 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 417776
Ave neighs/atom = 104.444
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 = 293.167424682213, Press = 10.2475066324537
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   -14888.073   -14888.073   -15040.721   -15040.721    295.30855    295.30855    68063.932    68063.932   -1046.6295   -1046.6295 
   12000   -14893.131   -14893.131   -15041.966   -15041.966    287.93122    287.93122    67938.105    67938.105     1785.959     1785.959 
Loop time of 49.2534 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.754 ns/day, 13.681 hours/ns, 20.303 timesteps/s
54.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.959     | 48.959     | 48.959     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038079   | 0.038079   | 0.038079   |   0.0 |  0.08
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.19711    | 0.19711    | 0.19711    |   0.0 |  0.40
Other   |            | 0.05939    |            |       |  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:  417020 ave 417020 max 417020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 417020
Ave neighs/atom = 104.255
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 = 293.116683168429, Press = -1.3668646063424
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   -14893.131   -14893.131   -15041.966   -15041.966    287.93122    287.93122    67938.105    67938.105     1785.959     1785.959 
   13000   -14889.833   -14889.833   -15043.946   -15043.946    298.14269    298.14269    68030.769    68030.769   -864.86181   -864.86181 
Loop time of 51.9492 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.663 ns/day, 14.430 hours/ns, 19.250 timesteps/s
52.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.552     | 51.552     | 51.552     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078307   | 0.078307   | 0.078307   |   0.0 |  0.15
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.25905    | 0.25905    | 0.25905    |   0.0 |  0.50
Other   |            | 0.06011    |            |       |  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:  419652 ave 419652 max 419652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 419652
Ave neighs/atom = 104.913
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
68003.7847798973

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0