# 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 3.521391734480858*${_u_distance}
variable latticeconst_converted equal 3.521391734480858*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52139173448086
Lattice spacing in x,y,z = 3.52139 3.52139 3.52139
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.2139 35.2139 35.2139)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000458002 secs

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

# specify which KIM Model to use
pair_style meam/c
pair_coeff * * ./SM_971529344487_000-files/b'library.VNiTi_maisel.meam' V Ni Ti ./SM_971529344487_000-files/b'VNiTi_maisel.meam' Ni
mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43665.9608973572    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9608973572/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9608973572/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9608973572/(1*1*${_u_distance})
variable      V0_metal equal 43665.9608973572/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43665.9608973572*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43665.9608973572 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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/c, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/c, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17658.806   -17658.806       -17800       -17800       273.15       273.15    43665.961    43665.961     3453.813     3453.813 
    1000   -17542.474   -17542.474   -17679.597   -17679.597     265.2736     265.2736    43969.579    43969.579   -1026.2383   -1026.2383 
Loop time of 58.2504 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.483 ns/day, 16.181 hours/ns, 17.167 timesteps/s
63.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.912     | 57.912     | 57.912     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080085   | 0.080085   | 0.080085   |   0.0 |  0.14
Output  | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 |   0.0 |  0.00
Modify  | 0.21828    | 0.21828    | 0.21828    |   0.0 |  0.37
Other   |            | 0.04024    |            |       |  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:    156000 ave 156000 max 156000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  312000 ave 312000 max 312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78
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) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17542.474   -17542.474   -17679.597   -17679.597     265.2736     265.2736    43969.579    43969.579   -1026.2383   -1026.2383 
    2000    -17532.73    -17532.73    -17674.69    -17674.69     274.6322     274.6322    43963.083    43963.083   -385.57441   -385.57441 
Loop time of 56.6866 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.524 ns/day, 15.746 hours/ns, 17.641 timesteps/s
68.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.289     | 56.289     | 56.289     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040167   | 0.040167   | 0.040167   |   0.0 |  0.07
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.33764    | 0.33764    | 0.33764    |   0.0 |  0.60
Other   |            | 0.01991    |            |       |  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:    156766 ave 156766 max 156766 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  313532 ave 313532 max 313532 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313532
Ave neighs/atom = 78.383
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) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -17532.73    -17532.73    -17674.69    -17674.69     274.6322     274.6322    43963.083    43963.083   -385.57441   -385.57441 
    3000   -17537.648   -17537.648    -17679.33    -17679.33    274.09394    274.09394    43929.583    43929.583    775.82981    775.82981 
Loop time of 58.1956 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.485 ns/day, 16.165 hours/ns, 17.183 timesteps/s
66.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.878     | 57.878     | 57.878     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040979   | 0.040979   | 0.040979   |   0.0 |  0.07
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.25597    | 0.25597    | 0.25597    |   0.0 |  0.44
Other   |            | 0.02011    |            |       |  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:    156824 ave 156824 max 156824 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  313648 ave 313648 max 313648 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313648
Ave neighs/atom = 78.412
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) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17537.648   -17537.648    -17679.33    -17679.33    274.09394    274.09394    43929.583    43929.583    775.82981    775.82981 
    4000   -17541.329   -17541.329   -17679.369   -17679.369    267.04719    267.04719    43954.518    43954.518   -373.53256   -373.53256 
Loop time of 59.0218 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.464 ns/day, 16.395 hours/ns, 16.943 timesteps/s
65.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.689     | 58.689     | 58.689     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0401     | 0.0401     | 0.0401     |   0.0 |  0.07
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.27303    | 0.27303    | 0.27303    |   0.0 |  0.46
Other   |            | 0.02008    |            |       |  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:    156831 ave 156831 max 156831 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  313662 ave 313662 max 313662 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313662
Ave neighs/atom = 78.4155
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) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17541.329   -17541.329   -17679.369   -17679.369    267.04719    267.04719    43954.518    43954.518   -373.53256   -373.53256 
    5000   -17536.558   -17536.558   -17679.105   -17679.105    275.76704    275.76704    43955.539    43955.539   -330.69654   -330.69654 
Loop time of 57.3159 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.507 ns/day, 15.921 hours/ns, 17.447 timesteps/s
67.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.976     | 56.976     | 56.976     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040155   | 0.040155   | 0.040155   |   0.0 |  0.07
Output  | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 |   0.0 |  0.00
Modify  | 0.23913    | 0.23913    | 0.23913    |   0.0 |  0.42
Other   |            | 0.06023    |            |       |  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:    156788 ave 156788 max 156788 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  313576 ave 313576 max 313576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313576
Ave neighs/atom = 78.394
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 = 276.155274681311, Press = -586.344610290841
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17536.558   -17536.558   -17679.105   -17679.105    275.76704    275.76704    43955.539    43955.539   -330.69654   -330.69654 
    6000   -17535.833   -17535.833    -17679.06    -17679.06    277.08193    277.08193    43890.958    43890.958    2401.8769    2401.8769 
Loop time of 56.6318 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.526 ns/day, 15.731 hours/ns, 17.658 timesteps/s
68.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.268     | 56.268     | 56.268     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060489   | 0.060489   | 0.060489   |   0.0 |  0.11
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.26291    | 0.26291    | 0.26291    |   0.0 |  0.46
Other   |            | 0.04012    |            |       |  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:    156813 ave 156813 max 156813 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  313626 ave 313626 max 313626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313626
Ave neighs/atom = 78.4065
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 = 272.906786515429, Press = 7.62140368600852
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17535.833   -17535.833    -17679.06    -17679.06    277.08193    277.08193    43890.958    43890.958    2401.8769    2401.8769 
    7000   -17539.279   -17539.279   -17679.351   -17679.351    270.97803    270.97803    43993.404    43993.404   -1934.8539   -1934.8539 
Loop time of 55.7676 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.549 ns/day, 15.491 hours/ns, 17.932 timesteps/s
69.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.523     | 55.523     | 55.523     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060317   | 0.060317   | 0.060317   |   0.0 |  0.11
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.16369    | 0.16369    | 0.16369    |   0.0 |  0.29
Other   |            | 0.0203     |            |       |  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:    156919 ave 156919 max 156919 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  313838 ave 313838 max 313838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313838
Ave neighs/atom = 78.4595
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 = 272.850647204959, Press = 6.59858284467563
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17539.279   -17539.279   -17679.351   -17679.351    270.97803    270.97803    43993.404    43993.404   -1934.8539   -1934.8539 
    8000   -17537.287   -17537.287   -17679.801   -17679.801    275.70374    275.70374    43949.529    43949.529   -49.158337   -49.158337 
Loop time of 56.5598 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.528 ns/day, 15.711 hours/ns, 17.680 timesteps/s
68.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.24      | 56.24      | 56.24      |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060324   | 0.060324   | 0.060324   |   0.0 |  0.11
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.23932    | 0.23932    | 0.23932    |   0.0 |  0.42
Other   |            | 0.02007    |            |       |  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:    156770 ave 156770 max 156770 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  313540 ave 313540 max 313540 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313540
Ave neighs/atom = 78.385
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 = 272.592584530026, Press = -16.0208551747058
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17537.287   -17537.287   -17679.801   -17679.801    275.70374    275.70374    43949.529    43949.529   -49.158337   -49.158337 
    9000   -17534.256   -17534.256   -17677.743   -17677.743    277.58692    277.58692    43943.822    43943.822    260.01514    260.01514 
Loop time of 57.509 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.502 ns/day, 15.975 hours/ns, 17.389 timesteps/s
67.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.126     | 57.126     | 57.126     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060362   | 0.060362   | 0.060362   |   0.0 |  0.10
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.2629     | 0.2629     | 0.2629     |   0.0 |  0.46
Other   |            | 0.0601     |            |       |  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:    156818 ave 156818 max 156818 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  313636 ave 313636 max 313636 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313636
Ave neighs/atom = 78.409
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 = 272.579727625646, Press = -2.9865032502381
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17534.256   -17534.256   -17677.743   -17677.743    277.58692    277.58692    43943.822    43943.822    260.01514    260.01514 
   10000   -17535.801   -17535.801   -17676.162   -17676.162    271.53819    271.53819    43958.009    43958.009   -290.62054   -290.62054 
Loop time of 59.354 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.456 ns/day, 16.487 hours/ns, 16.848 timesteps/s
65.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.94      | 58.94      | 58.94      |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060352   | 0.060352   | 0.060352   |   0.0 |  0.10
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.33356    | 0.33356    | 0.33356    |   0.0 |  0.56
Other   |            | 0.01996    |            |       |  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:    156820 ave 156820 max 156820 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  313640 ave 313640 max 313640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313640
Ave neighs/atom = 78.41
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 = 272.821396271137, Press = -4.3490462877979
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17535.801   -17535.801   -17676.162   -17676.162    271.53819    271.53819    43958.009    43958.009   -290.62054   -290.62054 
   11000   -17540.367   -17540.367   -17679.633   -17679.633    269.41872    269.41872    43940.977    43940.977    171.21245    171.21245 
Loop time of 58.026 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.489 ns/day, 16.118 hours/ns, 17.234 timesteps/s
67.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.751     | 57.751     | 57.751     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040341   | 0.040341   | 0.040341   |   0.0 |  0.07
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.21416    | 0.21416    | 0.21416    |   0.0 |  0.37
Other   |            | 0.0201     |            |       |  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:    156828 ave 156828 max 156828 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  313656 ave 313656 max 313656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313656
Ave neighs/atom = 78.414
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"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.09980556921, Press = -3.90534495492706
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17540.367   -17540.367   -17679.633   -17679.633    269.41872    269.41872    43940.977    43940.977    171.21245    171.21245 
   12000   -17534.038   -17534.038   -17677.114   -17677.114    276.79028    276.79028    43953.876    43953.876   -130.32403   -130.32403 
Loop time of 56.619 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.526 ns/day, 15.728 hours/ns, 17.662 timesteps/s
68.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.35      | 56.35      | 56.35      |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060227   | 0.060227   | 0.060227   |   0.0 |  0.11
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.18869    | 0.18869    | 0.18869    |   0.0 |  0.33
Other   |            | 0.02       |            |       |  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:    156803 ave 156803 max 156803 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  313606 ave 313606 max 313606 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313606
Ave neighs/atom = 78.4015
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 = 273.34351797352, Press = -2.58619505758724
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17534.038   -17534.038   -17677.114   -17677.114    276.79028    276.79028    43953.876    43953.876   -130.32403   -130.32403 
   13000   -17539.175   -17539.175   -17680.618   -17680.618     273.6319     273.6319    43951.052    43951.052   -218.96455   -218.96455 
Loop time of 57.6554 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.499 ns/day, 16.015 hours/ns, 17.344 timesteps/s
67.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.352     | 57.352     | 57.352     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08047    | 0.08047    | 0.08047    |   0.0 |  0.14
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.2032     | 0.2032     | 0.2032     |   0.0 |  0.35
Other   |            | 0.02       |            |       |  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:    156809 ave 156809 max 156809 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  313618 ave 313618 max 313618 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313618
Ave neighs/atom = 78.4045
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 = 273.461929858101, Press = -4.39719196116456
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17539.175   -17539.175   -17680.618   -17680.618     273.6319     273.6319    43951.052    43951.052   -218.96455   -218.96455 
   14000   -17541.034   -17541.034   -17680.055   -17680.055    268.94618    268.94618    43922.579    43922.579    997.01361    997.01361 
Loop time of 55.3256 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.562 ns/day, 15.368 hours/ns, 18.075 timesteps/s
69.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.941     | 54.941     | 54.941     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060466   | 0.060466   | 0.060466   |   0.0 |  0.11
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.30396    | 0.30396    | 0.30396    |   0.0 |  0.55
Other   |            | 0.02014    |            |       |  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:    156805 ave 156805 max 156805 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  313610 ave 313610 max 313610 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313610
Ave neighs/atom = 78.4025
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 = 273.54166329048, Press = -1.683200899964
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17541.034   -17541.034   -17680.055   -17680.055    268.94618    268.94618    43922.579    43922.579    997.01361    997.01361 
   15000   -17537.309   -17537.309   -17679.204   -17679.204    274.50415    274.50415    43984.731    43984.731    -1473.841    -1473.841 
Loop time of 57.5183 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.502 ns/day, 15.977 hours/ns, 17.386 timesteps/s
67.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.253     | 57.253     | 57.253     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060615   | 0.060615   | 0.060615   |   0.0 |  0.11
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.18435    | 0.18435    | 0.18435    |   0.0 |  0.32
Other   |            | 0.02028    |            |       |  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:    156826 ave 156826 max 156826 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  313652 ave 313652 max 313652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313652
Ave neighs/atom = 78.413
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 = 273.433061995225, Press = 0.416579588278366
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17537.309   -17537.309   -17679.204   -17679.204    274.50415    274.50415    43984.731    43984.731    -1473.841    -1473.841 
   16000   -17537.791   -17537.791    -17680.12    -17680.12    275.34478    275.34478    43953.731    43953.731   -250.23214   -250.23214 
Loop time of 60.2345 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.434 ns/day, 16.732 hours/ns, 16.602 timesteps/s
64.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.806     | 59.806     | 59.806     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060479   | 0.060479   | 0.060479   |   0.0 |  0.10
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.32751    | 0.32751    | 0.32751    |   0.0 |  0.54
Other   |            | 0.04018    |            |       |  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:    156771 ave 156771 max 156771 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  313542 ave 313542 max 313542 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313542
Ave neighs/atom = 78.3855
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 = 273.213327746732, Press = -7.04022441946434
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17537.791   -17537.791    -17680.12    -17680.12    275.34478    275.34478    43953.731    43953.731   -250.23214   -250.23214 
   17000   -17540.958   -17540.958   -17680.356   -17680.356    269.67435    269.67435    43904.516    43904.516     1716.009     1716.009 
Loop time of 56.7448 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.523 ns/day, 15.762 hours/ns, 17.623 timesteps/s
68.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.4       | 56.4       | 56.4       |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040633   | 0.040633   | 0.040633   |   0.0 |  0.07
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.26413    | 0.26413    | 0.26413    |   0.0 |  0.47
Other   |            | 0.04041    |            |       |  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:    156813 ave 156813 max 156813 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  313626 ave 313626 max 313626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313626
Ave neighs/atom = 78.4065
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
43948.279762691

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0