# 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 4.050180745124819*${_u_distance}
variable latticeconst_converted equal 4.050180745124819*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.05018074512482
Lattice spacing in x,y,z = 4.05018 4.05018 4.05018
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.5018 40.5018 40.5018)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000484943 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_ZhouJohnsonWadley_2004_Al__MO_131650261510_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 66439.0194126614    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66439.0194126614/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66439.0194126614/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66439.0194126614/(1*1*${_u_distance})
variable      V0_metal equal 66439.0194126614/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66439.0194126614*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66439.0194126614 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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 = 8.40393
  ghost atom cutoff = 8.40393
  binsize = 4.20196, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.40393
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -14189.154   -14189.154    -14320.01    -14320.01       253.15       253.15    66439.019    66439.019    2103.6969    2103.6969 
    1000   -14024.693   -14024.693    -14159.96    -14159.96    261.68431    261.68431    69565.748    69565.748   -1492.8471   -1492.8471 
Loop time of 24.3213 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.552 ns/day, 6.756 hours/ns, 41.116 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    | 23.799     | 23.799     | 23.799     |   0.0 | 97.85
Neigh   | 0.059044   | 0.059044   | 0.059044   |   0.0 |  0.24
Comm    | 0.085679   | 0.085679   | 0.085679   |   0.0 |  0.35
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.33603    | 0.33603    | 0.33603    |   0.0 |  1.38
Other   |            | 0.04182    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7975 ave 7975 max 7975 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:  562566 ave 562566 max 562566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562566
Ave neighs/atom = 140.642
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -14024.693   -14024.693    -14159.96    -14159.96    261.68431    261.68431    69565.748    69565.748   -1492.8471   -1492.8471 
    2000   -14038.852   -14038.852   -14166.399   -14166.399    246.74965    246.74965    69194.853    69194.853    491.71925    491.71925 
Loop time of 24.5626 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.518 ns/day, 6.823 hours/ns, 40.712 timesteps/s
49.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.002     | 24.002     | 24.002     |   0.0 | 97.72
Neigh   | 0.035243   | 0.035243   | 0.035243   |   0.0 |  0.14
Comm    | 0.12521    | 0.12521    | 0.12521    |   0.0 |  0.51
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.3791     | 0.3791     | 0.3791     |   0.0 |  1.54
Other   |            | 0.02102    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8020 ave 8020 max 8020 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:  562800 ave 562800 max 562800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562800
Ave neighs/atom = 140.7
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -14038.852   -14038.852   -14166.399   -14166.399    246.74965    246.74965    69194.853    69194.853    491.71925    491.71925 
    3000   -14037.778   -14037.778   -14167.709   -14167.709    251.36115    251.36115    69216.074    69216.074    556.30935    556.30935 
Loop time of 24.5335 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.522 ns/day, 6.815 hours/ns, 40.761 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    | 24.03      | 24.03      | 24.03      |   0.0 | 97.95
Neigh   | 0.095961   | 0.095961   | 0.095961   |   0.0 |  0.39
Comm    | 0.090584   | 0.090584   | 0.090584   |   0.0 |  0.37
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.29608    | 0.29608    | 0.29608    |   0.0 |  1.21
Other   |            | 0.02089    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7994 ave 7994 max 7994 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:  562274 ave 562274 max 562274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562274
Ave neighs/atom = 140.569
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -14037.778   -14037.778   -14167.709   -14167.709    251.36115    251.36115    69216.074    69216.074    556.30935    556.30935 
    4000   -14035.232   -14035.232   -14166.994   -14166.994     254.9032     254.9032    69255.696    69255.696    23.477346    23.477346 
Loop time of 24.4305 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.537 ns/day, 6.786 hours/ns, 40.932 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    | 23.822     | 23.822     | 23.822     |   0.0 | 97.51
Neigh   | 0.078164   | 0.078164   | 0.078164   |   0.0 |  0.32
Comm    | 0.14399    | 0.14399    | 0.14399    |   0.0 |  0.59
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.31879    | 0.31879    | 0.31879    |   0.0 |  1.30
Other   |            | 0.06707    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8021 ave 8021 max 8021 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:  562476 ave 562476 max 562476 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562476
Ave neighs/atom = 140.619
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -14035.232   -14035.232   -14166.994   -14166.994     254.9032     254.9032    69255.696    69255.696    23.477346    23.477346 
    5000   -14038.057   -14038.057   -14166.216   -14166.216    247.93334    247.93334    69239.847    69239.847    324.79061    324.79061 
Loop time of 24.3025 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.555 ns/day, 6.751 hours/ns, 41.148 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    | 23.89      | 23.89      | 23.89      |   0.0 | 98.30
Neigh   | 0.039326   | 0.039326   | 0.039326   |   0.0 |  0.16
Comm    | 0.094399   | 0.094399   | 0.094399   |   0.0 |  0.39
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.23772    | 0.23772    | 0.23772    |   0.0 |  0.98
Other   |            | 0.04112    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8048 ave 8048 max 8048 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:  562466 ave 562466 max 562466 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562466
Ave neighs/atom = 140.617
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 = 253.647899277419, Press = 33.6677600689586
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -14038.057   -14038.057   -14166.216   -14166.216    247.93334    247.93334    69239.847    69239.847    324.79061    324.79061 
    6000   -14034.732   -14034.732   -14168.489   -14168.489    258.76278    258.76278    69287.363    69287.363   -479.88474   -479.88474 
Loop time of 23.9624 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.606 ns/day, 6.656 hours/ns, 41.732 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    | 23.437     | 23.437     | 23.437     |   0.0 | 97.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082922   | 0.082922   | 0.082922   |   0.0 |  0.35
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.42052    | 0.42052    | 0.42052    |   0.0 |  1.75
Other   |            | 0.02153    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8029 ave 8029 max 8029 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:  562442 ave 562442 max 562442 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562442
Ave neighs/atom = 140.611
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 = 253.550554590286, Press = -11.2820459012639
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -14034.732   -14034.732   -14168.489   -14168.489    258.76278    258.76278    69287.363    69287.363   -479.88474   -479.88474 
    7000   -14039.358   -14039.358   -14168.181   -14168.181    249.21594    249.21594    69354.201    69354.201   -1101.3034   -1101.3034 
Loop time of 24.7392 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.492 ns/day, 6.872 hours/ns, 40.422 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    | 24.111     | 24.111     | 24.111     |   0.0 | 97.46
Neigh   | 0.13196    | 0.13196    | 0.13196    |   0.0 |  0.53
Comm    | 0.074766   | 0.074766   | 0.074766   |   0.0 |  0.30
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.35983    | 0.35983    | 0.35983    |   0.0 |  1.45
Other   |            | 0.06113    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7977 ave 7977 max 7977 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:  561772 ave 561772 max 561772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561772
Ave neighs/atom = 140.443
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 = 252.995631709907, Press = -18.2530017177277
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -14039.358   -14039.358   -14168.181   -14168.181    249.21594    249.21594    69354.201    69354.201   -1101.3034   -1101.3034 
    8000   -14034.851   -14034.851   -14165.841   -14165.841    253.40947    253.40947    69194.995    69194.995    796.28888    796.28888 
Loop time of 24.5958 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.513 ns/day, 6.832 hours/ns, 40.657 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    | 23.996     | 23.996     | 23.996     |   0.0 | 97.56
Neigh   | 0.07945    | 0.07945    | 0.07945    |   0.0 |  0.32
Comm    | 0.066846   | 0.066846   | 0.066846   |   0.0 |  0.27
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.40211    | 0.40211    | 0.40211    |   0.0 |  1.63
Other   |            | 0.05116    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8045 ave 8045 max 8045 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:  562280 ave 562280 max 562280 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562280
Ave neighs/atom = 140.57
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 = 253.238719220452, Press = -7.57533786845853
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -14034.851   -14034.851   -14165.841   -14165.841    253.40947    253.40947    69194.995    69194.995    796.28888    796.28888 
    9000   -14036.391   -14036.391    -14168.18    -14168.18    254.95468    254.95468    69285.284    69285.284   -399.73996   -399.73996 
Loop time of 22.134 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.903 ns/day, 6.148 hours/ns, 45.179 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    | 21.476     | 21.476     | 21.476     |   0.0 | 97.03
Neigh   | 0.11784    | 0.11784    | 0.11784    |   0.0 |  0.53
Comm    | 0.073355   | 0.073355   | 0.073355   |   0.0 |  0.33
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36795    | 0.36795    | 0.36795    |   0.0 |  1.66
Other   |            | 0.09897    |            |       |  0.45

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8012 ave 8012 max 8012 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:  562740 ave 562740 max 562740 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562740
Ave neighs/atom = 140.685
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 = 253.0174882109, Press = -8.14354236159297
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -14036.391   -14036.391    -14168.18    -14168.18    254.95468    254.95468    69285.284    69285.284   -399.73996   -399.73996 
   10000   -14037.227   -14037.227   -14168.157   -14168.157    253.29355    253.29355    69229.286    69229.286    182.93669    182.93669 
Loop time of 19.9826 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.324 ns/day, 5.551 hours/ns, 50.044 timesteps/s
60.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.557     | 19.557     | 19.557     |   0.0 | 97.87
Neigh   | 0.039439   | 0.039439   | 0.039439   |   0.0 |  0.20
Comm    | 0.073267   | 0.073267   | 0.073267   |   0.0 |  0.37
Output  | 6.485e-05  | 6.485e-05  | 6.485e-05  |   0.0 |  0.00
Modify  | 0.27127    | 0.27127    | 0.27127    |   0.0 |  1.36
Other   |            | 0.04117    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8004 ave 8004 max 8004 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:  562368 ave 562368 max 562368 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562368
Ave neighs/atom = 140.592
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 = 253.121970817157, Press = 0.24319450099954
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -14037.227   -14037.227   -14168.157   -14168.157    253.29355    253.29355    69229.286    69229.286    182.93669    182.93669 
   11000   -14032.393   -14032.393   -14164.315   -14164.315    255.21252    255.21252    69312.637    69312.637    5.3271638    5.3271638 
Loop time of 21.6193 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.996 ns/day, 6.005 hours/ns, 46.255 timesteps/s
56.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.108     | 21.108     | 21.108     |   0.0 | 97.64
Neigh   | 0.078628   | 0.078628   | 0.078628   |   0.0 |  0.36
Comm    | 0.073101   | 0.073101   | 0.073101   |   0.0 |  0.34
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.31722    | 0.31722    | 0.31722    |   0.0 |  1.47
Other   |            | 0.04186    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8028 ave 8028 max 8028 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:  561938 ave 561938 max 561938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561938
Ave neighs/atom = 140.484
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 = 253.109146938556, Press = -2.64842718630151
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -14032.393   -14032.393   -14164.315   -14164.315    255.21252    255.21252    69312.637    69312.637    5.3271638    5.3271638 
   12000   -14036.919   -14036.919   -14167.653   -14167.653    252.91253    252.91253    69250.687    69250.687   -40.452082   -40.452082 
Loop time of 21.7352 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.975 ns/day, 6.038 hours/ns, 46.008 timesteps/s
55.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.215     | 21.215     | 21.215     |   0.0 | 97.61
Neigh   | 0.033335   | 0.033335   | 0.033335   |   0.0 |  0.15
Comm    | 0.11311    | 0.11311    | 0.11311    |   0.0 |  0.52
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.33238    | 0.33238    | 0.33238    |   0.0 |  1.53
Other   |            | 0.04131    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7975 ave 7975 max 7975 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:  562494 ave 562494 max 562494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562494
Ave neighs/atom = 140.624
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 = 253.176730431868, Press = 1.80867595167778
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -14036.919   -14036.919   -14167.653   -14167.653    252.91253    252.91253    69250.687    69250.687   -40.452082   -40.452082 
   13000   -14038.901   -14038.901   -14166.265   -14166.265    246.39404    246.39404    69326.519    69326.519   -287.66804   -287.66804 
Loop time of 22.5921 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.824 ns/day, 6.276 hours/ns, 44.263 timesteps/s
53.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.112     | 22.112     | 22.112     |   0.0 | 97.88
Neigh   | 0.054185   | 0.054185   | 0.054185   |   0.0 |  0.24
Comm    | 0.093081   | 0.093081   | 0.093081   |   0.0 |  0.41
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.25161    | 0.25161    | 0.25161    |   0.0 |  1.11
Other   |            | 0.0809     |            |       |  0.36

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7972 ave 7972 max 7972 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:  561864 ave 561864 max 561864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561864
Ave neighs/atom = 140.466
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 = 253.163373551258, Press = -0.238630816707699
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -14038.901   -14038.901   -14166.265   -14166.265    246.39404    246.39404    69326.519    69326.519   -287.66804   -287.66804 
   14000   -14036.155   -14036.155   -14166.511   -14166.511    252.18219    252.18219      69290.6      69290.6    39.291698    39.291698 
Loop time of 23.4504 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.684 ns/day, 6.514 hours/ns, 42.643 timesteps/s
51.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.92      | 22.92      | 22.92      |   0.0 | 97.74
Neigh   | 0.11595    | 0.11595    | 0.11595    |   0.0 |  0.49
Comm    | 0.10396    | 0.10396    | 0.10396    |   0.0 |  0.44
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.26982    | 0.26982    | 0.26982    |   0.0 |  1.15
Other   |            | 0.04086    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8030 ave 8030 max 8030 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:  561924 ave 561924 max 561924 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561924
Ave neighs/atom = 140.481
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 = 253.173108447236, Press = -2.1159510387698
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -14036.155   -14036.155   -14166.511   -14166.511    252.18219    252.18219      69290.6      69290.6    39.291698    39.291698 
   15000   -14039.338   -14039.338   -14167.618   -14167.618    248.16665    248.16665    69199.615    69199.615    585.89587    585.89587 
Loop time of 24.5148 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.524 ns/day, 6.810 hours/ns, 40.792 timesteps/s
48.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.938     | 23.938     | 23.938     |   0.0 | 97.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1521     | 0.1521     | 0.1521     |   0.0 |  0.62
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.36274    | 0.36274    | 0.36274    |   0.0 |  1.48
Other   |            | 0.06196    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7965 ave 7965 max 7965 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:  562296 ave 562296 max 562296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562296
Ave neighs/atom = 140.574
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 = 253.156302967995, Press = 1.90579970781434
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -14039.338   -14039.338   -14167.618   -14167.618    248.16665    248.16665    69199.615    69199.615    585.89587    585.89587 
   16000   -14035.978   -14035.978    -14165.09    -14165.09    249.77692    249.77692    69190.603    69190.603    735.30514    735.30514 
Loop time of 24.9262 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.466 ns/day, 6.924 hours/ns, 40.118 timesteps/s
48.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.332     | 24.332     | 24.332     |   0.0 | 97.62
Neigh   | 0.037315   | 0.037315   | 0.037315   |   0.0 |  0.15
Comm    | 0.13335    | 0.13335    | 0.13335    |   0.0 |  0.53
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.34203    | 0.34203    | 0.34203    |   0.0 |  1.37
Other   |            | 0.08133    |            |       |  0.33

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7972 ave 7972 max 7972 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:  562636 ave 562636 max 562636 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562636
Ave neighs/atom = 140.659
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 = 253.158580847837, Press = 0.565813089990053
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -14035.978   -14035.978    -14165.09    -14165.09    249.77692    249.77692    69190.603    69190.603    735.30514    735.30514 
   17000    -14035.61    -14035.61    -14164.94    -14164.94    250.19753    250.19753    69265.075    69265.075    181.80151    181.80151 
Loop time of 24.2022 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.570 ns/day, 6.723 hours/ns, 41.318 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.481     | 23.481     | 23.481     |   0.0 | 97.02
Neigh   | 0.093729   | 0.093729   | 0.093729   |   0.0 |  0.39
Comm    | 0.17384    | 0.17384    | 0.17384    |   0.0 |  0.72
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.39212    | 0.39212    | 0.39212    |   0.0 |  1.62
Other   |            | 0.0614     |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7997 ave 7997 max 7997 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:  562006 ave 562006 max 562006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562006
Ave neighs/atom = 140.501
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
69259.8736079308

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0