# 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 3.589836478233337*${_u_distance}
variable latticeconst_converted equal 3.589836478233337*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.58983647823334
Lattice spacing in x,y,z = 3.58984 3.58984 3.58984
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.8984 35.8984 35.8984)
  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 63.546*${_u_mass}
variable mass_converted equal 63.546*1

# specify which KIM Model to use
pair_style    kim EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001
pair_coeff    * * Cu
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 46261.956833336    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 46261.956833336/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 46261.956833336/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 46261.956833336/(1*1*${_u_distance})
variable      V0_metal equal 46261.956833336/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 46261.956833336*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 46261.956833336 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 = 7.61876
  ghost atom cutoff = 7.61876
  binsize = 3.80938, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.61876
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13906.268   -13906.268   -14068.139   -14068.139       313.15       313.15    46261.957    46261.957    3737.3417    3737.3417 
    1000   -13726.325   -13726.325    -13892.96    -13892.96    322.36572    322.36572    47128.759    47128.759    1554.6362    1554.6362 
Loop time of 79.8968 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.081 ns/day, 22.194 hours/ns, 12.516 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    | 79.514     | 79.514     | 79.514     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09036    | 0.09036    | 0.09036    |   0.0 |  0.11
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.2724     | 0.2724     | 0.2724     |   0.0 |  0.34
Other   |            | 0.02019    |            |       |  0.03

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:  704000 ave 704000 max 704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13726.325   -13726.325    -13892.96    -13892.96    322.36572    322.36572    47128.759    47128.759    1554.6362    1554.6362 
    2000   -13744.114   -13744.114   -13905.135   -13905.135    311.50722    311.50722    47132.809    47132.809   -150.74092   -150.74092 
Loop time of 78.8327 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.096 ns/day, 21.898 hours/ns, 12.685 timesteps/s
45.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.407     | 78.407     | 78.407     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11139    | 0.11139    | 0.11139    |   0.0 |  0.14
Output  | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 |   0.0 |  0.00
Modify  | 0.29368    | 0.29368    | 0.29368    |   0.0 |  0.37
Other   |            | 0.0205     |            |       |  0.03

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:  609408 ave 609408 max 609408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 609408
Ave neighs/atom = 152.352
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13744.114   -13744.114   -13905.135   -13905.135    311.50722    311.50722    47132.809    47132.809   -150.74092   -150.74092 
    3000   -13733.698   -13733.698   -13896.053   -13896.053    314.08705    314.08705    47150.925    47150.925    569.16754    569.16754 
Loop time of 78.4091 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.102 ns/day, 21.780 hours/ns, 12.754 timesteps/s
45.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.832     | 77.832     | 77.832     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.111      | 0.111      | 0.111      |   0.0 |  0.14
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.36536    | 0.36536    | 0.36536    |   0.0 |  0.47
Other   |            | 0.1003     |            |       |  0.13

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:  608700 ave 608700 max 608700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 608700
Ave neighs/atom = 152.175
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13733.698   -13733.698   -13896.053   -13896.053    314.08705    314.08705    47150.925    47150.925    569.16754    569.16754 
    4000   -13742.123   -13742.123    -13902.36    -13902.36    309.98993    309.98993    47169.895    47169.895   -820.07562   -820.07562 
Loop time of 90.9465 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.950 ns/day, 25.263 hours/ns, 10.995 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 90.42      | 90.42      | 90.42      |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20468    | 0.20468    | 0.20468    |   0.0 |  0.23
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.30174    | 0.30174    | 0.30174    |   0.0 |  0.33
Other   |            | 0.02012    |            |       |  0.02

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:  608282 ave 608282 max 608282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 608282
Ave neighs/atom = 152.071
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13742.123   -13742.123    -13902.36    -13902.36    309.98993    309.98993    47169.895    47169.895   -820.07562   -820.07562 
    5000   -13736.853   -13736.853   -13897.444   -13897.444    310.67307    310.67307    47143.127    47143.127    517.38679    517.38679 
Loop time of 91.0568 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.949 ns/day, 25.294 hours/ns, 10.982 timesteps/s
39.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 90.343     | 90.343     | 90.343     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1509     | 0.1509     | 0.1509     |   0.0 |  0.17
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.52286    | 0.52286    | 0.52286    |   0.0 |  0.57
Other   |            | 0.04027    |            |       |  0.04

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:  607584 ave 607584 max 607584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 607584
Ave neighs/atom = 151.896
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 = 316.412442851039, Press = -717.952387246859
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13736.853   -13736.853   -13897.444   -13897.444    310.67307    310.67307    47143.127    47143.127    517.38679    517.38679 
    6000   -13739.009   -13739.009   -13900.919   -13900.919    313.22523    313.22523      47108.9      47108.9    1117.8721    1117.8721 
Loop time of 93.2399 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.927 ns/day, 25.900 hours/ns, 10.725 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 92.6       | 92.6       | 92.6       |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091044   | 0.091044   | 0.091044   |   0.0 |  0.10
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.46848    | 0.46848    | 0.46848    |   0.0 |  0.50
Other   |            | 0.08065    |            |       |  0.09

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:  608908 ave 608908 max 608908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 608908
Ave neighs/atom = 152.227
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 = 312.85196830236, Press = -47.4808073151419
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13739.009   -13739.009   -13900.919   -13900.919    313.22523    313.22523      47108.9      47108.9    1117.8721    1117.8721 
    7000   -13739.172   -13739.172   -13901.087   -13901.087    313.23395    313.23395    47063.684    47063.684     2311.971     2311.971 
Loop time of 89.1838 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.969 ns/day, 24.773 hours/ns, 11.213 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.642     | 88.642     | 88.642     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084227   | 0.084227   | 0.084227   |   0.0 |  0.09
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.41661    | 0.41661    | 0.41661    |   0.0 |  0.47
Other   |            | 0.04065    |            |       |  0.05

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:  609144 ave 609144 max 609144 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 609144
Ave neighs/atom = 152.286
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 = 313.174800773814, Press = -16.3862186647211
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13739.172   -13739.172   -13901.087   -13901.087    313.23395    313.23395    47063.684    47063.684     2311.971     2311.971 
    8000   -13734.483   -13734.483   -13900.718   -13900.718    321.59277    321.59277    47130.735    47130.735    599.78735    599.78735 
Loop time of 88.3874 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.978 ns/day, 24.552 hours/ns, 11.314 timesteps/s
40.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.778     | 87.778     | 87.778     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19196    | 0.19196    | 0.19196    |   0.0 |  0.22
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.39705    | 0.39705    | 0.39705    |   0.0 |  0.45
Other   |            | 0.02048    |            |       |  0.02

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:  610478 ave 610478 max 610478 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 610478
Ave neighs/atom = 152.619
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 = 313.052051542925, Press = 7.49189752619141
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13734.483   -13734.483   -13900.718   -13900.718    321.59277    321.59277    47130.735    47130.735    599.78735    599.78735 
    9000   -13741.218   -13741.218   -13901.907   -13901.907    310.86359    310.86359    47172.344    47172.344     -824.209     -824.209 
Loop time of 88.6921 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.974 ns/day, 24.637 hours/ns, 11.275 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.011     | 88.011     | 88.011     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11121    | 0.11121    | 0.11121    |   0.0 |  0.13
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.50969    | 0.50969    | 0.50969    |   0.0 |  0.57
Other   |            | 0.06048    |            |       |  0.07

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:  608904 ave 608904 max 608904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 608904
Ave neighs/atom = 152.226
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 = 313.153105626061, Press = 2.92061081794394
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13741.218   -13741.218   -13901.907   -13901.907    310.86359    310.86359    47172.344    47172.344     -824.209     -824.209 
   10000   -13734.938   -13734.938   -13899.077   -13899.077    317.53818    317.53818    47193.701    47193.701   -989.30787   -989.30787 
Loop time of 89.7972 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.962 ns/day, 24.944 hours/ns, 11.136 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.088     | 89.088     | 89.088     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13066    | 0.13066    | 0.13066    |   0.0 |  0.15
Output  | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 |   0.0 |  0.00
Modify  | 0.55817    | 0.55817    | 0.55817    |   0.0 |  0.62
Other   |            | 0.0203     |            |       |  0.02

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:  607228 ave 607228 max 607228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 607228
Ave neighs/atom = 151.807
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 = 313.383790386138, Press = -0.885772319427623
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13734.938   -13734.938   -13899.077   -13899.077    317.53818    317.53818    47193.701    47193.701   -989.30787   -989.30787 
   11000   -13741.142   -13741.142   -13903.347   -13903.347    313.79639    313.79639    47183.424    47183.424     -1329.54     -1329.54 
Loop time of 88.6871 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.974 ns/day, 24.635 hours/ns, 11.276 timesteps/s
40.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.128     | 88.128     | 88.128     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091315   | 0.091315   | 0.091315   |   0.0 |  0.10
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.42728    | 0.42728    | 0.42728    |   0.0 |  0.48
Other   |            | 0.04033    |            |       |  0.05

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:  607856 ave 607856 max 607856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 607856
Ave neighs/atom = 151.964
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 = 313.460593043223, Press = -6.62793076857629
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13741.142   -13741.142   -13903.347   -13903.347    313.79639    313.79639    47183.424    47183.424     -1329.54     -1329.54 
   12000   -13741.244   -13741.244   -13902.864   -13902.864    312.66588    312.66588    47150.403    47150.403   -378.53946   -378.53946 
Loop time of 89.6482 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.964 ns/day, 24.902 hours/ns, 11.155 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    | 88.999     | 88.999     | 88.999     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091091   | 0.091091   | 0.091091   |   0.0 |  0.10
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.49707    | 0.49707    | 0.49707    |   0.0 |  0.55
Other   |            | 0.06056    |            |       |  0.07

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:  607250 ave 607250 max 607250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 607250
Ave neighs/atom = 151.812
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 = 313.421149368606, Press = -8.61169458258617
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13741.244   -13741.244   -13902.864   -13902.864    312.66588    312.66588    47150.403    47150.403   -378.53946   -378.53946 
   13000   -13737.882   -13737.882   -13897.889   -13897.889    309.54425    309.54425    47152.038    47152.038    220.06924    220.06924 
Loop time of 85.8687 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.006 ns/day, 23.852 hours/ns, 11.646 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.256     | 85.256     | 85.256     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14141    | 0.14141    | 0.14141    |   0.0 |  0.16
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.41126    | 0.41126    | 0.41126    |   0.0 |  0.48
Other   |            | 0.0603     |            |       |  0.07

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:  608400 ave 608400 max 608400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 608400
Ave neighs/atom = 152.1
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 = 313.116081909592, Press = -10.47344610528
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13737.882   -13737.882   -13897.889   -13897.889    309.54425    309.54425    47152.038    47152.038    220.06924    220.06924 
   14000   -13741.249   -13741.249   -13900.816   -13900.816    308.69226    308.69226     47069.84     47069.84     2087.925     2087.925 
Loop time of 87.1845 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.991 ns/day, 24.218 hours/ns, 11.470 timesteps/s
41.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.615     | 86.615     | 86.615     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13152    | 0.13152    | 0.13152    |   0.0 |  0.15
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.41736    | 0.41736    | 0.41736    |   0.0 |  0.48
Other   |            | 0.02029    |            |       |  0.02

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:  608552 ave 608552 max 608552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 608552
Ave neighs/atom = 152.138
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 = 313.008417440314, Press = -6.18255505912517
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13741.249   -13741.249   -13900.816   -13900.816    308.69226    308.69226     47069.84     47069.84     2087.925     2087.925 
   15000   -13734.159   -13734.159   -13898.655   -13898.655    318.22783    318.22783    47096.984    47096.984    1737.7643    1737.7643 
Loop time of 85.8197 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.007 ns/day, 23.839 hours/ns, 11.652 timesteps/s
41.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.253     | 85.253     | 85.253     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081089   | 0.081089   | 0.081089   |   0.0 |  0.09
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.40876    | 0.40876    | 0.40876    |   0.0 |  0.48
Other   |            | 0.07734    |            |       |  0.09

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:  610460 ave 610460 max 610460 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 610460
Ave neighs/atom = 152.615
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 = 313.009261153587, Press = -0.48089766647008
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13734.159   -13734.159   -13898.655   -13898.655    318.22783    318.22783    47096.984    47096.984    1737.7643    1737.7643 
   16000   -13741.464   -13741.464   -13902.424   -13902.424    311.38881    311.38881    47126.448    47126.448    341.32413    341.32413 
Loop time of 86.8672 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.995 ns/day, 24.130 hours/ns, 11.512 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.305     | 86.305     | 86.305     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15104    | 0.15104    | 0.15104    |   0.0 |  0.17
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.37105    | 0.37105    | 0.37105    |   0.0 |  0.43
Other   |            | 0.04058    |            |       |  0.05

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:  609588 ave 609588 max 609588 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 609588
Ave neighs/atom = 152.397
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 = 313.079973415339, Press = -1.5206775309477
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13741.464   -13741.464   -13902.424   -13902.424    311.38881    311.38881    47126.448    47126.448    341.32413    341.32413 
   17000   -13737.425   -13737.425    -13899.13    -13899.13    312.82946    312.82946    47148.578    47148.578    167.81115    167.81115 
Loop time of 86.4228 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.000 ns/day, 24.006 hours/ns, 11.571 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.832     | 85.832     | 85.832     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11162    | 0.11162    | 0.11162    |   0.0 |  0.13
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.43788    | 0.43788    | 0.43788    |   0.0 |  0.51
Other   |            | 0.04083    |            |       |  0.05

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:  608688 ave 608688 max 608688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 608688
Ave neighs/atom = 152.172
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 = 313.051749352118, Press = -2.11648444380158
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13737.425   -13737.425    -13899.13    -13899.13    312.82946    312.82946    47148.578    47148.578    167.81115    167.81115 
   18000   -13736.943   -13736.943   -13897.638   -13897.638    310.87628    310.87628    47152.358    47152.358    225.58679    225.58679 
Loop time of 88.1768 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.980 ns/day, 24.494 hours/ns, 11.341 timesteps/s
40.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.669     | 87.669     | 87.669     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090804   | 0.090804   | 0.090804   |   0.0 |  0.10
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.35708    | 0.35708    | 0.35708    |   0.0 |  0.40
Other   |            | 0.06019    |            |       |  0.07

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:  608546 ave 608546 max 608546 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 608546
Ave neighs/atom = 152.137
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
47150.7395392607

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0