# 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 4.050004702806472*${_u_distance}
variable latticeconst_converted equal 4.050004702806472*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.05000470280647
Lattice spacing in x,y,z = 4.05 4.05 4.05
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.5 40.5 40.5)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000381947 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_MishinFarkasMehl_1999_Al__MO_651801486679_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 66430.3564136181    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.3564136181/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.3564136181/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.3564136181/(1*1*${_u_distance})
variable      V0_metal equal 66430.3564136181/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66430.3564136181*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66430.3564136181 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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 = 8.28721
  ghost atom cutoff = 8.28721
  binsize = 4.1436, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.28721
      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   -13278.129   -13278.129       -13440       -13440       313.15       313.15    66430.356    66430.356    2602.6572    2602.6572 
    1000    -13108.13    -13108.13   -13281.727   -13281.727     335.8364     335.8364    67135.877    67135.877    1105.7966    1105.7966 
Loop time of 36.273 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.382 ns/day, 10.076 hours/ns, 27.569 timesteps/s
32.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.467     | 35.467     | 35.467     |   0.0 | 97.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14605    | 0.14605    | 0.14605    |   0.0 |  0.40
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.54805    | 0.54805    | 0.54805    |   0.0 |  1.51
Other   |            | 0.1123     |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  560000 ave 560000 max 560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 140
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) = 5.48 | 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    -13108.13    -13108.13   -13281.727   -13281.727     335.8364     335.8364    67135.877    67135.877    1105.7966    1105.7966 
    2000    -13118.16    -13118.16    -13278.83    -13278.83    310.82559    310.82559      67200.5      67200.5   -31.419213   -31.419213 
Loop time of 37.9333 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.278 ns/day, 10.537 hours/ns, 26.362 timesteps/s
32.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.067     | 37.067     | 37.067     |   0.0 | 97.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21331    | 0.21331    | 0.21331    |   0.0 |  0.56
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.58064    | 0.58064    | 0.58064    |   0.0 |  1.53
Other   |            | 0.07193    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8057 ave 8057 max 8057 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:  558026 ave 558026 max 558026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558026
Ave neighs/atom = 139.506
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) = 5.48 | 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    -13118.16    -13118.16    -13278.83    -13278.83    310.82559    310.82559      67200.5      67200.5   -31.419213   -31.419213 
    3000   -13117.488   -13117.488    -13277.61    -13277.61    309.76687    309.76687    67248.807    67248.807   -427.13691   -427.13691 
Loop time of 37.3759 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.312 ns/day, 10.382 hours/ns, 26.755 timesteps/s
33.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.683     | 36.683     | 36.683     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14296    | 0.14296    | 0.14296    |   0.0 |  0.38
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.50768    | 0.50768    | 0.50768    |   0.0 |  1.36
Other   |            | 0.04173    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8067 ave 8067 max 8067 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:  557800 ave 557800 max 557800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557800
Ave neighs/atom = 139.45
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) = 5.48 | 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   -13117.488   -13117.488    -13277.61    -13277.61    309.76687    309.76687    67248.807    67248.807   -427.13691   -427.13691 
    4000   -13113.311   -13113.311   -13278.167   -13278.167    318.92505    318.92505    67255.473    67255.473   -462.46257   -462.46257 
Loop time of 36.6091 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.360 ns/day, 10.169 hours/ns, 27.316 timesteps/s
33.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.914     | 35.914     | 35.914     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1189     | 0.1189     | 0.1189     |   0.0 |  0.32
Output  | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 |   0.0 |  0.00
Modify  | 0.46395    | 0.46395    | 0.46395    |   0.0 |  1.27
Other   |            | 0.1118     |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8038 ave 8038 max 8038 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:  557754 ave 557754 max 557754 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557754
Ave neighs/atom = 139.439
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) = 5.48 | 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   -13113.311   -13113.311   -13278.167   -13278.167    318.92505    318.92505    67255.473    67255.473   -462.46257   -462.46257 
    5000    -13119.17    -13119.17   -13280.304   -13280.304    311.72511    311.72511    67240.882    67240.882   -493.34699   -493.34699 
Loop time of 36.0066 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.400 ns/day, 10.002 hours/ns, 27.773 timesteps/s
34.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.282     | 35.282     | 35.282     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17387    | 0.17387    | 0.17387    |   0.0 |  0.48
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.50915    | 0.50915    | 0.50915    |   0.0 |  1.41
Other   |            | 0.04175    |            |       |  0.12

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:  557670 ave 557670 max 557670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557670
Ave neighs/atom = 139.417
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 = 310.524158974428, Press = -23.4666855325432
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    -13119.17    -13119.17   -13280.304   -13280.304    311.72511    311.72511    67240.882    67240.882   -493.34699   -493.34699 
    6000   -13113.693   -13113.693   -13279.888   -13279.888    321.51608    321.51608    67284.689    67284.689   -871.26414   -871.26414 
Loop time of 35.6323 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.425 ns/day, 9.898 hours/ns, 28.064 timesteps/s
34.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.855     | 34.855     | 34.855     |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15247    | 0.15247    | 0.15247    |   0.0 |  0.43
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.52311    | 0.52311    | 0.52311    |   0.0 |  1.47
Other   |            | 0.1015     |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8011 ave 8011 max 8011 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:  557816 ave 557816 max 557816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557816
Ave neighs/atom = 139.454
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 = 312.775318201819, Press = 12.4987758896626
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   -13113.693   -13113.693   -13279.888   -13279.888    321.51608    321.51608    67284.689    67284.689   -871.26414   -871.26414 
    7000   -13119.882   -13119.882   -13281.662   -13281.662    312.97346    312.97346    67227.491    67227.491   -391.48294   -391.48294 
Loop time of 36.1923 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.387 ns/day, 10.053 hours/ns, 27.630 timesteps/s
34.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.45      | 35.45      | 35.45      |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16301    | 0.16301    | 0.16301    |   0.0 |  0.45
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.53684    | 0.53684    | 0.53684    |   0.0 |  1.48
Other   |            | 0.04194    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8019 ave 8019 max 8019 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:  557558 ave 557558 max 557558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557558
Ave neighs/atom = 139.389
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 = 313.134505610737, Press = 20.0214437395024
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   -13119.882   -13119.882   -13281.662   -13281.662    312.97346    312.97346    67227.491    67227.491   -391.48294   -391.48294 
    8000   -13109.945   -13109.945   -13274.835   -13274.835     318.9915     318.9915    67183.093    67183.093    546.17057    546.17057 
Loop time of 32.9952 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.619 ns/day, 9.165 hours/ns, 30.307 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.248     | 32.248     | 32.248     |   0.0 | 97.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14392    | 0.14392    | 0.14392    |   0.0 |  0.44
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.56108    | 0.56108    | 0.56108    |   0.0 |  1.70
Other   |            | 0.04221    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8073 ave 8073 max 8073 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:  557674 ave 557674 max 557674 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557674
Ave neighs/atom = 139.418
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 = 313.447289872714, Press = 9.16847907980484
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   -13109.945   -13109.945   -13274.835   -13274.835     318.9915     318.9915    67183.093    67183.093    546.17057    546.17057 
    9000   -13118.708   -13118.708   -13279.564   -13279.564    311.18638    311.18638    67164.195    67164.195    474.43024    474.43024 
Loop time of 31.8414 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.713 ns/day, 8.845 hours/ns, 31.406 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.166     | 31.166     | 31.166     |   0.0 | 97.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13224    | 0.13224    | 0.13224    |   0.0 |  0.42
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.46185    | 0.46185    | 0.46185    |   0.0 |  1.45
Other   |            | 0.08172    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8025 ave 8025 max 8025 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:  557876 ave 557876 max 557876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557876
Ave neighs/atom = 139.469
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 = 313.540426363127, Press = 0.843852823587089
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   -13118.708   -13118.708   -13279.564   -13279.564    311.18638    311.18638    67164.195    67164.195    474.43024    474.43024 
   10000   -13114.059   -13114.059   -13277.152   -13277.152    315.51334    315.51334    67205.697    67205.697    221.85342    221.85342 
Loop time of 31.2048 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.769 ns/day, 8.668 hours/ns, 32.046 timesteps/s
39.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.618     | 30.618     | 30.618     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074304   | 0.074304   | 0.074304   |   0.0 |  0.24
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.49138    | 0.49138    | 0.49138    |   0.0 |  1.57
Other   |            | 0.02154    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8083 ave 8083 max 8083 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:  558018 ave 558018 max 558018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558018
Ave neighs/atom = 139.505
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 = 313.611235634777, Press = -0.255480352583912
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   -13114.059   -13114.059   -13277.152   -13277.152    315.51334    315.51334    67205.697    67205.697    221.85342    221.85342 
   11000   -13120.599   -13120.599   -13280.141   -13280.141    308.64481    308.64481    67192.144    67192.144     81.81656     81.81656 
Loop time of 30.0505 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.875 ns/day, 8.347 hours/ns, 33.277 timesteps/s
41.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.369     | 29.369     | 29.369     |   0.0 | 97.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16268    | 0.16268    | 0.16268    |   0.0 |  0.54
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.47702    | 0.47702    | 0.47702    |   0.0 |  1.59
Other   |            | 0.04154    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8023 ave 8023 max 8023 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:  557788 ave 557788 max 557788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557788
Ave neighs/atom = 139.447
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 = 313.457256128461, Press = 0.713289017948297
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   -13120.599   -13120.599   -13280.141   -13280.141    308.64481    308.64481    67192.144    67192.144     81.81656     81.81656 
   12000   -13115.156   -13115.156   -13277.962   -13277.962    314.95951    314.95951    67184.085    67184.085    399.18707    399.18707 
Loop time of 28.1573 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.068 ns/day, 7.821 hours/ns, 35.515 timesteps/s
43.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.696     | 27.696     | 27.696     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092425   | 0.092425   | 0.092425   |   0.0 |  0.33
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.32707    | 0.32707    | 0.32707    |   0.0 |  1.16
Other   |            | 0.04174    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8044 ave 8044 max 8044 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:  557656 ave 557656 max 557656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557656
Ave neighs/atom = 139.414
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
67212.0989700586

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0