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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.921837165951729*${_u_distance}
variable latticeconst_converted equal 3.921837165951729*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.92183716595173
Lattice spacing in x,y,z = 3.92184 3.92184 3.92184
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (39.2184 39.2184 39.2184)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.0104389 secs

variable mass_converted equal 195.078*${_u_mass}
variable mass_converted equal 195.078*1

# specify which KIM Model to use
pair_style    kim EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Pt__MO_637493005914_001
pair_coeff    * * Pt
mass          1 ${mass_converted}
mass          1 195.078

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 60321.0195789447    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60321.0195789447/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60321.0195789447/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 60321.0195789447/(1*1*${_u_distance})
variable      V0_metal equal 60321.0195789447/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 60321.0195789447*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 60321.0195789447 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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 = 7.41343
  ghost atom cutoff = 7.41343
  binsize = 3.70671, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.41343
      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   -23259.341   -23259.341   -23400.535   -23400.535       273.15       273.15     60321.02     60321.02    2500.2726    2500.2726 
    1000   -23102.165   -23102.165   -23251.081   -23251.081    288.08873    288.08873    61066.836    61066.836    824.79292    824.79292 
Loop time of 67.4778 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.280 ns/day, 18.744 hours/ns, 14.820 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.984     | 66.984     | 66.984     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13855    | 0.13855    | 0.13855    |   0.0 |  0.21
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.31512    | 0.31512    | 0.31512    |   0.0 |  0.47
Other   |            | 0.04004    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  536000 ave 536000 max 536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -23102.165   -23102.165   -23251.081   -23251.081    288.08873    288.08873    61066.836    61066.836    824.79292    824.79292 
    2000   -23118.426   -23118.426   -23260.841   -23260.841    275.51228    275.51228    61069.166    61069.166   -1352.3381   -1352.3381 
Loop time of 68.8397 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.255 ns/day, 19.122 hours/ns, 14.526 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.271     | 68.271     | 68.271     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1023     | 0.1023     | 0.1023     |   0.0 |  0.15
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.40614    | 0.40614    | 0.40614    |   0.0 |  0.59
Other   |            | 0.0601     |            |       |  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:  472496 ave 472496 max 472496 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 472496
Ave neighs/atom = 118.124
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -23118.426   -23118.426   -23260.841   -23260.841    275.51228    275.51228    61069.166    61069.166   -1352.3381   -1352.3381 
    3000   -23108.415   -23108.415   -23252.233   -23252.233    278.22529    278.22529    61075.604    61075.604    275.49908    275.49908 
Loop time of 61.734 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.400 ns/day, 17.148 hours/ns, 16.199 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.158     | 61.158     | 61.158     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079506   | 0.079506   | 0.079506   |   0.0 |  0.13
Output  | 4.077e-05  | 4.077e-05  | 4.077e-05  |   0.0 |  0.00
Modify  | 0.37687    | 0.37687    | 0.37687    |   0.0 |  0.61
Other   |            | 0.1192     |            |       |  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:  474446 ave 474446 max 474446 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474446
Ave neighs/atom = 118.612
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   -23108.415   -23108.415   -23252.233   -23252.233    278.22529    278.22529    61075.604    61075.604    275.49908    275.49908 
    4000   -23119.998   -23119.998   -23260.653   -23260.653    272.10603    272.10603    61051.056    61051.056   -540.50086   -540.50086 
Loop time of 62.3627 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.385 ns/day, 17.323 hours/ns, 16.035 timesteps/s
43.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.83      | 61.83      | 61.83      |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077666   | 0.077666   | 0.077666   |   0.0 |  0.12
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.41482    | 0.41482    | 0.41482    |   0.0 |  0.67
Other   |            | 0.03995    |            |       |  0.06

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:  473528 ave 473528 max 473528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 473528
Ave neighs/atom = 118.382
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -23119.998   -23119.998   -23260.653   -23260.653    272.10603    272.10603    61051.056    61051.056   -540.50086   -540.50086 
    5000   -23109.138   -23109.138   -23254.803   -23254.803    281.79832    281.79832    61058.412    61058.412    581.05269    581.05269 
Loop time of 62.564 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.381 ns/day, 17.379 hours/ns, 15.984 timesteps/s
43.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.149     | 62.149     | 62.149     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058701   | 0.058701   | 0.058701   |   0.0 |  0.09
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.31613    | 0.31613    | 0.31613    |   0.0 |  0.51
Other   |            | 0.04014    |            |       |  0.06

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:  475404 ave 475404 max 475404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475404
Ave neighs/atom = 118.851
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 = 277.237963135017, Press = -4.46683586307615
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   -23109.138   -23109.138   -23254.803   -23254.803    281.79832    281.79832    61058.412    61058.412    581.05269    581.05269 
    6000   -23118.084   -23118.084   -23258.678   -23258.678    271.98788    271.98788    61075.255    61075.255   -1282.7094   -1282.7094 
Loop time of 59.45 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.453 ns/day, 16.514 hours/ns, 16.821 timesteps/s
45.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.972     | 58.972     | 58.972     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079023   | 0.079023   | 0.079023   |   0.0 |  0.13
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.35937    | 0.35937    | 0.35937    |   0.0 |  0.60
Other   |            | 0.03983    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  474680 ave 474680 max 474680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474680
Ave neighs/atom = 118.67
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 = 273.61624788119, Press = -24.3080387409539
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   -23118.084   -23118.084   -23258.678   -23258.678    271.98788    271.98788    61075.255    61075.255   -1282.7094   -1282.7094 
    7000   -23110.933   -23110.933   -23252.107   -23252.107    273.11072    273.11072    61065.277    61065.277      752.583      752.583 
Loop time of 54.7692 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.578 ns/day, 15.214 hours/ns, 18.258 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    | 54.409     | 54.409     | 54.409     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059435   | 0.059435   | 0.059435   |   0.0 |  0.11
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.28124    | 0.28124    | 0.28124    |   0.0 |  0.51
Other   |            | 0.01996    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  473886 ave 473886 max 473886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 473886
Ave neighs/atom = 118.472
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.171146121915, Press = -16.3674540131274
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   -23110.933   -23110.933   -23252.107   -23252.107    273.11072    273.11072    61065.277    61065.277      752.583      752.583 
    8000   -23115.848   -23115.848   -23255.259   -23255.259    269.69918    269.69918    61089.848    61089.848   -1091.4091   -1091.4091 
Loop time of 54.2699 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.592 ns/day, 15.075 hours/ns, 18.426 timesteps/s
50.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.89      | 53.89      | 53.89      |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079361   | 0.079361   | 0.079361   |   0.0 |  0.15
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.25997    | 0.25997    | 0.25997    |   0.0 |  0.48
Other   |            | 0.04032    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  474108 ave 474108 max 474108 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474108
Ave neighs/atom = 118.527
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 = 273.327604623145, Press = 1.60823052065645
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   -23115.848   -23115.848   -23255.259   -23255.259    269.69918    269.69918    61089.848    61089.848   -1091.4091   -1091.4091 
    9000   -23113.158   -23113.158   -23255.859   -23255.859    276.06646    276.06646    61050.141    61050.141    590.24746    590.24746 
Loop time of 64.2987 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.344 ns/day, 17.861 hours/ns, 15.552 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.682     | 63.682     | 63.682     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078285   | 0.078285   | 0.078285   |   0.0 |  0.12
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.49883    | 0.49883    | 0.49883    |   0.0 |  0.78
Other   |            | 0.04004    |            |       |  0.06

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:  473310 ave 473310 max 473310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 473310
Ave neighs/atom = 118.328
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 = 273.233273492796, Press = -10.5539411737751
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   -23113.158   -23113.158   -23255.859   -23255.859    276.06646    276.06646    61050.141    61050.141    590.24746    590.24746 
   10000   -23120.145   -23120.145   -23259.094   -23259.094    268.80537    268.80537    61039.475    61039.475    258.10724    258.10724 
Loop time of 60.8945 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.419 ns/day, 16.915 hours/ns, 16.422 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.497     | 60.497     | 60.497     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078389   | 0.078389   | 0.078389   |   0.0 |  0.13
Output  | 6.485e-05  | 6.485e-05  | 6.485e-05  |   0.0 |  0.00
Modify  | 0.2792     | 0.2792     | 0.2792     |   0.0 |  0.46
Other   |            | 0.03973    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  474512 ave 474512 max 474512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474512
Ave neighs/atom = 118.628
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 = 273.023248245595, Press = 1.85926809451996
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   -23120.145   -23120.145   -23259.094   -23259.094    268.80537    268.80537    61039.475    61039.475    258.10724    258.10724 
   11000   -23112.651   -23112.651    -23254.32    -23254.32     274.0681     274.0681    61042.683    61042.683    1310.2585    1310.2585 
Loop time of 61.5383 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.404 ns/day, 17.094 hours/ns, 16.250 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.071     | 61.071     | 61.071     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058534   | 0.058534   | 0.058534   |   0.0 |  0.10
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.33852    | 0.33852    | 0.33852    |   0.0 |  0.55
Other   |            | 0.06996    |            |       |  0.11

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:  475328 ave 475328 max 475328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475328
Ave neighs/atom = 118.832
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 = 272.863850432215, Press = -5.77714213753814
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   -23112.651   -23112.651    -23254.32    -23254.32     274.0681     274.0681    61042.683    61042.683    1310.2585    1310.2585 
   12000   -23118.034   -23118.034    -23257.39    -23257.39     269.5921     269.5921    61092.105    61092.105   -1711.9827   -1711.9827 
Loop time of 59.8577 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.443 ns/day, 16.627 hours/ns, 16.706 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.341     | 59.341     | 59.341     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077965   | 0.077965   | 0.077965   |   0.0 |  0.13
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.4194     | 0.4194     | 0.4194     |   0.0 |  0.70
Other   |            | 0.01965    |            |       |  0.03

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:  474808 ave 474808 max 474808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474808
Ave neighs/atom = 118.702
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 = 272.743034847347, Press = -6.58747462917862
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   -23118.034   -23118.034    -23257.39    -23257.39     269.5921     269.5921    61092.105    61092.105   -1711.9827   -1711.9827 
   13000   -23108.807   -23108.807   -23250.155   -23250.155    273.44643    273.44643    61047.695    61047.695    1877.8172    1877.8172 
Loop time of 58.6762 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.472 ns/day, 16.299 hours/ns, 17.043 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    | 58.093     | 58.093     | 58.093     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098921   | 0.098921   | 0.098921   |   0.0 |  0.17
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.4245     | 0.4245     | 0.4245     |   0.0 |  0.72
Other   |            | 0.05996    |            |       |  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:  473618 ave 473618 max 473618 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 473618
Ave neighs/atom = 118.404
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 = 272.830750237578, Press = -0.604971561250093
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 
   13000   -23108.807   -23108.807   -23250.155   -23250.155    273.44643    273.44643    61047.695    61047.695    1877.8172    1877.8172 
   14000   -23116.377   -23116.377   -23256.439   -23256.439    270.95888    270.95888    61093.685    61093.685   -1539.3345   -1539.3345 
Loop time of 58.0948 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.487 ns/day, 16.137 hours/ns, 17.213 timesteps/s
46.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.57      | 57.57      | 57.57      |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039109   | 0.039109   | 0.039109   |   0.0 |  0.07
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.38602    | 0.38602    | 0.38602    |   0.0 |  0.66
Other   |            | 0.1001     |            |       |  0.17

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:  474314 ave 474314 max 474314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474314
Ave neighs/atom = 118.579
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 = 273.125303902262, Press = -0.682869300630486
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 
   14000   -23116.377   -23116.377   -23256.439   -23256.439    270.95888    270.95888    61093.685    61093.685   -1539.3345   -1539.3345 
   15000   -23113.497   -23113.497   -23255.576   -23255.576    274.86117    274.86117    61052.566    61052.566    436.95247    436.95247 
Loop time of 60.0037 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.440 ns/day, 16.668 hours/ns, 16.666 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.545     | 59.545     | 59.545     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11895    | 0.11895    | 0.11895    |   0.0 |  0.20
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.31948    | 0.31948    | 0.31948    |   0.0 |  0.53
Other   |            | 0.02005    |            |       |  0.03

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:  473398 ave 473398 max 473398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 473398
Ave neighs/atom = 118.35
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 = 273.229317982308, Press = -2.83711385011309
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 
   15000   -23113.497   -23113.497   -23255.576   -23255.576    274.86117    274.86117    61052.566    61052.566    436.95247    436.95247 
   16000   -23116.296   -23116.296   -23258.306   -23258.306    274.72734    274.72734    61052.763    61052.763   -73.175847   -73.175847 
Loop time of 55.8765 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.546 ns/day, 15.521 hours/ns, 17.897 timesteps/s
48.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.398     | 55.398     | 55.398     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098773   | 0.098773   | 0.098773   |   0.0 |  0.18
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.34018    | 0.34018    | 0.34018    |   0.0 |  0.61
Other   |            | 0.03999    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  474536 ave 474536 max 474536 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474536
Ave neighs/atom = 118.634
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 = 273.315516249545, Press = -4.04429097163184
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 
   16000   -23116.296   -23116.296   -23258.306   -23258.306    274.72734    274.72734    61052.763    61052.763   -73.175847   -73.175847 
   17000   -23112.531   -23112.531   -23255.458   -23255.458    276.50061    276.50061    61041.454    61041.454    1049.2656    1049.2656 
Loop time of 56.834 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.520 ns/day, 15.787 hours/ns, 17.595 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.416     | 56.416     | 56.416     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058367   | 0.058367   | 0.058367   |   0.0 |  0.10
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.29928    | 0.29928    | 0.29928    |   0.0 |  0.53
Other   |            | 0.05998    |            |       |  0.11

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:  475124 ave 475124 max 475124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475124
Ave neighs/atom = 118.781
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
61064.3874231981

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0