# 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 4.049696564674378*${_u_distance}
variable latticeconst_converted equal 4.049696564674378*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.04969656467438
Lattice spacing in x,y,z = 4.0497 4.0497 4.0497
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.497 40.497 40.497)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000485897 secs

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_VailheFarkas_1997_CoAl__MO_284963179498_005
pair_coeff    * * Al
mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 66415.1948248735    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66415.1948248735/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66415.1948248735/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66415.1948248735/(1*1*${_u_distance})
variable      V0_metal equal 66415.1948248735/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66415.1948248735*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66415.1948248735 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 = 7.60004
  ghost atom cutoff = 7.60004
  binsize = 3.80002, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.60004
      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   -13301.623   -13301.623   -13473.832   -13473.832       333.15       333.15    66415.195    66415.195    2769.5066    2769.5066 
    1000   -13096.666   -13096.666   -13273.508   -13273.508    342.11337    342.11337    68955.158    68955.158    323.11601    323.11601 
Loop time of 20.5055 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.214 ns/day, 5.696 hours/ns, 48.767 timesteps/s
45.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.948     | 19.948     | 19.948     |   0.0 | 97.28
Neigh   | 0.069835   | 0.069835   | 0.069835   |   0.0 |  0.34
Comm    | 0.080074   | 0.080074   | 0.080074   |   0.0 |  0.39
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.38752    | 0.38752    | 0.38752    |   0.0 |  1.89
Other   |            | 0.01972    |            |       |  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:  409622 ave 409622 max 409622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 409622
Ave neighs/atom = 102.406
Neighbor list builds = 2
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   -13096.666   -13096.666   -13273.508   -13273.508    342.11337    342.11337    68955.158    68955.158    323.11601    323.11601 
    2000   -13120.588   -13120.588   -13289.319   -13289.319    326.42121    326.42121    68804.289    68804.289   -447.21871   -447.21871 
Loop time of 20.5624 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.202 ns/day, 5.712 hours/ns, 48.632 timesteps/s
47.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.03      | 20.03      | 20.03      |   0.0 | 97.41
Neigh   | 0.095136   | 0.095136   | 0.095136   |   0.0 |  0.46
Comm    | 0.060335   | 0.060335   | 0.060335   |   0.0 |  0.29
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.33665    | 0.33665    | 0.33665    |   0.0 |  1.64
Other   |            | 0.03975    |            |       |  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:  411440 ave 411440 max 411440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 411440
Ave neighs/atom = 102.86
Neighbor list builds = 3
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   -13120.588   -13120.588   -13289.319   -13289.319    326.42121    326.42121    68804.289    68804.289   -447.21871   -447.21871 
    3000   -13108.042   -13108.042   -13283.325   -13283.325    339.09671    339.09671    68854.582    68854.582   -48.160236   -48.160236 
Loop time of 19.8837 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.345 ns/day, 5.523 hours/ns, 50.292 timesteps/s
45.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.478     | 19.478     | 19.478     |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079787   | 0.079787   | 0.079787   |   0.0 |  0.40
Output  | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 |   0.0 |  0.00
Modify  | 0.30609    | 0.30609    | 0.30609    |   0.0 |  1.54
Other   |            | 0.02017    |            |       |  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:  410272 ave 410272 max 410272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 410272
Ave neighs/atom = 102.568
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   -13108.042   -13108.042   -13283.325   -13283.325    339.09671    339.09671    68854.582    68854.582   -48.160236   -48.160236 
    4000   -13114.758   -13114.758   -13285.777   -13285.777    330.84733    330.84733    68814.435    68814.435   -121.90806   -121.90806 
Loop time of 20.1857 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.280 ns/day, 5.607 hours/ns, 49.540 timesteps/s
48.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.745     | 19.745     | 19.745     |   0.0 | 97.82
Neigh   | 0.015812   | 0.015812   | 0.015812   |   0.0 |  0.08
Comm    | 0.040025   | 0.040025   | 0.040025   |   0.0 |  0.20
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36525    | 0.36525    | 0.36525    |   0.0 |  1.81
Other   |            | 0.01982    |            |       |  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:  409598 ave 409598 max 409598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 409598
Ave neighs/atom = 102.4
Neighbor list builds = 1
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13114.758   -13114.758   -13285.777   -13285.777    330.84733    330.84733    68814.435    68814.435   -121.90806   -121.90806 
    5000   -13109.747   -13109.747    -13282.98    -13282.98    335.13083    335.13083    68816.305    68816.305    469.70949    469.70949 
Loop time of 21.1022 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.094 ns/day, 5.862 hours/ns, 47.388 timesteps/s
46.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.459     | 20.459     | 20.459     |   0.0 | 96.95
Neigh   | 0.08567    | 0.08567    | 0.08567    |   0.0 |  0.41
Comm    | 0.12064    | 0.12064    | 0.12064    |   0.0 |  0.57
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.39691    | 0.39691    | 0.39691    |   0.0 |  1.88
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:  410168 ave 410168 max 410168 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 410168
Ave neighs/atom = 102.542
Neighbor list builds = 3
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 = 334.554007923859, Press = 286.779270421009
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   -13109.747   -13109.747    -13282.98    -13282.98    335.13083    335.13083    68816.305    68816.305    469.70949    469.70949 
    6000   -13112.808   -13112.808   -13282.861   -13282.861     328.9785     328.9785      68865.4      68865.4   -72.302955   -72.302955 
Loop time of 21.2102 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.074 ns/day, 5.892 hours/ns, 47.147 timesteps/s
46.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.399     | 20.399     | 20.399     |   0.0 | 96.18
Neigh   | 0.21032    | 0.21032    | 0.21032    |   0.0 |  0.99
Comm    | 0.12096    | 0.12096    | 0.12096    |   0.0 |  0.57
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.46034    | 0.46034    | 0.46034    |   0.0 |  2.17
Other   |            | 0.0196     |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  410368 ave 410368 max 410368 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 410368
Ave neighs/atom = 102.592
Neighbor list builds = 6
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 = 333.738214535894, Press = 23.9479468717354
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   -13112.808   -13112.808   -13282.861   -13282.861     328.9785     328.9785      68865.4      68865.4   -72.302955   -72.302955 
    7000   -13109.374   -13109.374   -13281.231   -13281.231    332.46942    332.46942    68833.022    68833.022    532.39411    532.39411 
Loop time of 20.191 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.279 ns/day, 5.609 hours/ns, 49.527 timesteps/s
47.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.645     | 19.645     | 19.645     |   0.0 | 97.30
Neigh   | 0.13579    | 0.13579    | 0.13579    |   0.0 |  0.67
Comm    | 0.040609   | 0.040609   | 0.040609   |   0.0 |  0.20
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.3099     | 0.3099     | 0.3099     |   0.0 |  1.53
Other   |            | 0.05954    |            |       |  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:  412500 ave 412500 max 412500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 412500
Ave neighs/atom = 103.125
Neighbor list builds = 5
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 = 333.29154662509, Press = -20.7519814751365
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   -13109.374   -13109.374   -13281.231   -13281.231    332.46942    332.46942    68833.022    68833.022    532.39411    532.39411 
    8000   -13115.504   -13115.504   -13285.882   -13285.882     329.6064     329.6064    68779.406    68779.406    452.26496    452.26496 
Loop time of 20.3963 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.236 ns/day, 5.666 hours/ns, 49.028 timesteps/s
47.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.649     | 19.649     | 19.649     |   0.0 | 96.34
Neigh   | 0.12847    | 0.12847    | 0.12847    |   0.0 |  0.63
Comm    | 0.080952   | 0.080952   | 0.080952   |   0.0 |  0.40
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.49791    | 0.49791    | 0.49791    |   0.0 |  2.44
Other   |            | 0.0398     |            |       |  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:  409646 ave 409646 max 409646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 409646
Ave neighs/atom = 102.412
Neighbor list builds = 3
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 = 333.353434870676, Press = 14.9854310653589
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13115.504   -13115.504   -13285.882   -13285.882     329.6064     329.6064    68779.406    68779.406    452.26496    452.26496 
    9000   -13115.492   -13115.492   -13287.862   -13287.862    333.46037    333.46037    68846.119    68846.119   -499.08648   -499.08648 
Loop time of 19.7903 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.366 ns/day, 5.497 hours/ns, 50.530 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    | 19.22      | 19.22      | 19.22      |   0.0 | 97.12
Neigh   | 0.11951    | 0.11951    | 0.11951    |   0.0 |  0.60
Comm    | 0.080786   | 0.080786   | 0.080786   |   0.0 |  0.41
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.31077    | 0.31077    | 0.31077    |   0.0 |  1.57
Other   |            | 0.0596     |            |       |  0.30

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:  409742 ave 409742 max 409742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 409742
Ave neighs/atom = 102.436
Neighbor list builds = 4
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 = 333.149123804728, Press = -0.47064920993055
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   -13115.492   -13115.492   -13287.862   -13287.862    333.46037    333.46037    68846.119    68846.119   -499.08648   -499.08648 
   10000   -13106.906   -13106.906   -13279.801   -13279.801    334.47638    334.47638    68943.578    68943.578   -565.69985   -565.69985 
Loop time of 18.1529 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.760 ns/day, 5.042 hours/ns, 55.088 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.722     | 17.722     | 17.722     |   0.0 | 97.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11974    | 0.11974    | 0.11974    |   0.0 |  0.66
Output  | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 |   0.0 |  0.00
Modify  | 0.27046    | 0.27046    | 0.27046    |   0.0 |  1.49
Other   |            | 0.04036    |            |       |  0.22

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:  410288 ave 410288 max 410288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 410288
Ave neighs/atom = 102.572
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 = 333.246662163808, Press = 2.87823115138793
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   -13106.906   -13106.906   -13279.801   -13279.801    334.47638    334.47638    68943.578    68943.578   -565.69985   -565.69985 
   11000    -13114.21    -13114.21   -13286.259   -13286.259     332.8406     332.8406    68793.551    68793.551    219.75634    219.75634 
Loop time of 18.5275 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.663 ns/day, 5.147 hours/ns, 53.974 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    | 18.049     | 18.049     | 18.049     |   0.0 | 97.42
Neigh   | 0.068143   | 0.068143   | 0.068143   |   0.0 |  0.37
Comm    | 0.080801   | 0.080801   | 0.080801   |   0.0 |  0.44
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.28999    | 0.28999    | 0.28999    |   0.0 |  1.57
Other   |            | 0.03989    |            |       |  0.22

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:  409486 ave 409486 max 409486 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 409486
Ave neighs/atom = 102.371
Neighbor list builds = 2
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 = 333.256777271727, Press = 1.62737098660153
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    -13114.21    -13114.21   -13286.259   -13286.259     332.8406     332.8406    68793.551    68793.551    219.75634    219.75634 
   12000   -13112.816   -13112.816   -13287.761   -13287.761    338.44223    338.44223    68879.122    68879.122    -852.1909    -852.1909 
Loop time of 18.8816 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.576 ns/day, 5.245 hours/ns, 52.962 timesteps/s
51.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.442     | 18.442     | 18.442     |   0.0 | 97.67
Neigh   | 0.089012   | 0.089012   | 0.089012   |   0.0 |  0.47
Comm    | 0.10075    | 0.10075    | 0.10075    |   0.0 |  0.53
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.21       | 0.21       | 0.21       |   0.0 |  1.11
Other   |            | 0.03995    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  409776 ave 409776 max 409776 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 409776
Ave neighs/atom = 102.444
Neighbor list builds = 3
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 = 333.264917022656, Press = 0.250997310756956
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   -13112.816   -13112.816   -13287.761   -13287.761    338.44223    338.44223    68879.122    68879.122    -852.1909    -852.1909 
   13000   -13109.932   -13109.932   -13283.958   -13283.958    336.66396    336.66396     68817.15     68817.15    312.85216    312.85216 
Loop time of 17.0288 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.074 ns/day, 4.730 hours/ns, 58.724 timesteps/s
57.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.569     | 16.569     | 16.569     |   0.0 | 97.30
Neigh   | 0.049219   | 0.049219   | 0.049219   |   0.0 |  0.29
Comm    | 0.10035    | 0.10035    | 0.10035    |   0.0 |  0.59
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.29063    | 0.29063    | 0.29063    |   0.0 |  1.71
Other   |            | 0.0199     |            |       |  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:  410592 ave 410592 max 410592 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 410592
Ave neighs/atom = 102.648
Neighbor list builds = 2
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
68839.0000429455

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0