# 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 3.302633004635573*${_u_distance}
variable latticeconst_converted equal 3.302633004635573*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.30263300463557
Lattice spacing in x,y,z = 3.30263 3.30263 3.30263
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (33.0263 33.0263 33.0263)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.0203459 secs

variable mass_converted equal 180.9479*${_u_mass}
variable mass_converted equal 180.9479*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_LiSiegelAdams_2003_Ta__MO_103054252769_005
pair_coeff    * * Ta
mass          1 ${mass_converted}
mass          1 180.9479

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 36023.0889135607    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36023.0889135607/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36023.0889135607/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 36023.0889135607/(1*1*${_u_distance})
variable      V0_metal equal 36023.0889135607/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 36023.0889135607*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 36023.0889135607 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 = 5.98371
  ghost atom cutoff = 5.98371
  binsize = 2.99186, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.98371
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -16107.421   -16107.421       -16178       -16178       273.15       273.15    36023.089    36023.089     2092.769     2092.769 
    1000   -16038.165   -16038.165   -16105.601   -16105.601     260.9838     260.9838    35860.597    35860.597    1986.0449    1986.0449 
Loop time of 3.32784 on 1 procs for 1000 steps with 2000 atoms

Performance: 25.963 ns/day, 0.924 hours/ns, 300.496 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.062      | 3.062      | 3.062      |   0.0 | 92.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037741   | 0.037741   | 0.037741   |   0.0 |  1.13
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.17856    | 0.17856    | 0.17856    |   0.0 |  5.37
Other   |            | 0.04949    |            |       |  1.49

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -16038.165   -16038.165   -16105.601   -16105.601     260.9838     260.9838    35860.597    35860.597    1986.0449    1986.0449 
    2000   -16035.062   -16035.062   -16103.744   -16103.744    265.80772    265.80772    35926.577    35926.577   -1451.1924   -1451.1924 
Loop time of 3.72729 on 1 procs for 1000 steps with 2000 atoms

Performance: 23.180 ns/day, 1.035 hours/ns, 268.291 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.5201     | 3.5201     | 3.5201     |   0.0 | 94.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058102   | 0.058102   | 0.058102   |   0.0 |  1.56
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.13939    | 0.13939    | 0.13939    |   0.0 |  3.74
Other   |            | 0.009686   |            |       |  0.26

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  115992 ave 115992 max 115992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115992
Ave neighs/atom = 57.996
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) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -16035.062   -16035.062   -16103.744   -16103.744    265.80772    265.80772    35926.577    35926.577   -1451.1924   -1451.1924 
    3000   -16039.187   -16039.187   -16113.589   -16113.589    287.94417    287.94417    35925.381    35925.381   -1229.9919   -1229.9919 
Loop time of 3.66673 on 1 procs for 1000 steps with 2000 atoms

Performance: 23.563 ns/day, 1.019 hours/ns, 272.722 timesteps/s
49.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.3599     | 3.3599     | 3.3599     |   0.0 | 91.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077704   | 0.077704   | 0.077704   |   0.0 |  2.12
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.21972    | 0.21972    | 0.21972    |   0.0 |  5.99
Other   |            | 0.009391   |            |       |  0.26

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  115986 ave 115986 max 115986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115986
Ave neighs/atom = 57.993
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) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -16039.187   -16039.187   -16113.589   -16113.589    287.94417    287.94417    35925.381    35925.381   -1229.9919   -1229.9919 
    4000   -16034.437   -16034.437   -16107.748   -16107.748    283.72418    283.72418    35900.956    35900.956    274.19928    274.19928 
Loop time of 3.59128 on 1 procs for 1000 steps with 2000 atoms

Performance: 24.058 ns/day, 0.998 hours/ns, 278.452 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.3663     | 3.3663     | 3.3663     |   0.0 | 93.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077512   | 0.077512   | 0.077512   |   0.0 |  2.16
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.13791    | 0.13791    | 0.13791    |   0.0 |  3.84
Other   |            | 0.009571   |            |       |  0.27

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  115998 ave 115998 max 115998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115998
Ave neighs/atom = 57.999
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) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -16034.437   -16034.437   -16107.748   -16107.748    283.72418    283.72418    35900.956    35900.956    274.19928    274.19928 
    5000   -16038.225   -16038.225   -16109.831   -16109.831    277.12041    277.12041    35908.474    35908.474    263.57859    263.57859 
Loop time of 3.70459 on 1 procs for 1000 steps with 2000 atoms

Performance: 23.322 ns/day, 1.029 hours/ns, 269.935 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.4571     | 3.4571     | 3.4571     |   0.0 | 93.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037887   | 0.037887   | 0.037887   |   0.0 |  1.02
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.17996    | 0.17996    | 0.17996    |   0.0 |  4.86
Other   |            | 0.02962    |            |       |  0.80

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  115998 ave 115998 max 115998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115998
Ave neighs/atom = 57.999
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 = 268.290850751984, Press = 65.6017958020053
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -16038.225   -16038.225   -16109.831   -16109.831    277.12041    277.12041    35908.474    35908.474    263.57859    263.57859 
    6000    -16035.64    -16035.64   -16109.262   -16109.262    284.92156    284.92156    35918.504    35918.504   -380.87687   -380.87687 
Loop time of 3.73905 on 1 procs for 1000 steps with 2000 atoms

Performance: 23.108 ns/day, 1.039 hours/ns, 267.448 timesteps/s
49.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.5086     | 3.5086     | 3.5086     |   0.0 | 93.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037858   | 0.037858   | 0.037858   |   0.0 |  1.01
Output  | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 |   0.0 |  0.00
Modify  | 0.18291    | 0.18291    | 0.18291    |   0.0 |  4.89
Other   |            | 0.009643   |            |       |  0.26

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  115998 ave 115998 max 115998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115998
Ave neighs/atom = 57.999
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 = 271.257668542437, Press = -28.8496547976886
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -16035.64    -16035.64   -16109.262   -16109.262    284.92156    284.92156    35918.504    35918.504   -380.87687   -380.87687 
    7000    -16035.65    -16035.65   -16105.909   -16105.909    271.91153    271.91153    35916.787    35916.787   -1120.2522   -1120.2522 
Loop time of 3.6876 on 1 procs for 1000 steps with 2000 atoms

Performance: 23.430 ns/day, 1.024 hours/ns, 271.179 timesteps/s
50.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.4982     | 3.4982     | 3.4982     |   0.0 | 94.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.017562   | 0.017562   | 0.017562   |   0.0 |  0.48
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.16224    | 0.16224    | 0.16224    |   0.0 |  4.40
Other   |            | 0.009547   |            |       |  0.26

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  115996 ave 115996 max 115996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115996
Ave neighs/atom = 57.998
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 = 272.675118804876, Press = 20.0949826399016
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -16035.65    -16035.65   -16105.909   -16105.909    271.91153    271.91153    35916.787    35916.787   -1120.2522   -1120.2522 
    8000   -16038.961   -16038.961   -16109.872   -16109.872    274.43406    274.43406    35876.396    35876.396    1625.7314    1625.7314 
Loop time of 3.67041 on 1 procs for 1000 steps with 2000 atoms

Performance: 23.540 ns/day, 1.020 hours/ns, 272.449 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.4611     | 3.4611     | 3.4611     |   0.0 | 94.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.017835   | 0.017835   | 0.017835   |   0.0 |  0.49
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.14194    | 0.14194    | 0.14194    |   0.0 |  3.87
Other   |            | 0.04952    |            |       |  1.35

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  115994 ave 115994 max 115994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115994
Ave neighs/atom = 57.997
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 = 273.050195645798, Press = -9.7077614541502
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -16038.961   -16038.961   -16109.872   -16109.872    274.43406    274.43406    35876.396    35876.396    1625.7314    1625.7314 
    9000   -16035.863   -16035.863   -16110.187   -16110.187    287.63908    287.63908    35959.615    35959.615   -2881.8259   -2881.8259 
Loop time of 3.73158 on 1 procs for 1000 steps with 2000 atoms

Performance: 23.154 ns/day, 1.037 hours/ns, 267.983 timesteps/s
49.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.4707     | 3.4707     | 3.4707     |   0.0 | 93.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047805   | 0.047805   | 0.047805   |   0.0 |  1.28
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.1634     | 0.1634     | 0.1634     |   0.0 |  4.38
Other   |            | 0.04964    |            |       |  1.33

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  115994 ave 115994 max 115994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115994
Ave neighs/atom = 57.997
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 = 272.788870074396, Press = 7.30928711693048
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -16035.863   -16035.863   -16110.187   -16110.187    287.63908    287.63908    35959.615    35959.615   -2881.8259   -2881.8259 
   10000   -16035.224   -16035.224   -16107.193   -16107.193    278.52764    278.52764    35871.311    35871.311    1813.3102    1813.3102 
Loop time of 3.60258 on 1 procs for 1000 steps with 2000 atoms

Performance: 23.983 ns/day, 1.001 hours/ns, 277.579 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.374      | 3.374      | 3.374      |   0.0 | 93.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057597   | 0.057597   | 0.057597   |   0.0 |  1.60
Output  | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 |   0.0 |  0.00
Modify  | 0.1616     | 0.1616     | 0.1616     |   0.0 |  4.49
Other   |            | 0.00933    |            |       |  0.26

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  115990 ave 115990 max 115990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115990
Ave neighs/atom = 57.995
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 = 272.854866920796, Press = 1.89448867741445
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -16035.224   -16035.224   -16107.193   -16107.193    278.52764    278.52764    35871.311    35871.311    1813.3102    1813.3102 
   11000   -16034.596   -16034.596   -16110.061   -16110.061      292.058      292.058    35920.002    35920.002   -543.88644   -543.88644 
Loop time of 3.75666 on 1 procs for 1000 steps with 2000 atoms

Performance: 22.999 ns/day, 1.044 hours/ns, 266.194 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.6051     | 3.6051     | 3.6051     |   0.0 | 95.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018002   | 0.018002   | 0.018002   |   0.0 |  0.48
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.10372    | 0.10372    | 0.10372    |   0.0 |  2.76
Other   |            | 0.02976    |            |       |  0.79

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  115996 ave 115996 max 115996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115996
Ave neighs/atom = 57.998
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 = 273.37852383824, Press = -5.94722024180619
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -16034.596   -16034.596   -16110.061   -16110.061      292.058      292.058    35920.002    35920.002   -543.88644   -543.88644 
   12000   -16038.407   -16038.407   -16109.909   -16109.909    276.71767    276.71767    35911.898    35911.898   -438.22741   -438.22741 
Loop time of 3.72139 on 1 procs for 1000 steps with 2000 atoms

Performance: 23.217 ns/day, 1.034 hours/ns, 268.717 timesteps/s
49.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.5504     | 3.5504     | 3.5504     |   0.0 | 95.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037927   | 0.037927   | 0.037927   |   0.0 |  1.02
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.12348    | 0.12348    | 0.12348    |   0.0 |  3.32
Other   |            | 0.009602   |            |       |  0.26

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  115996 ave 115996 max 115996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115996
Ave neighs/atom = 57.998
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 = 273.401106834013, Press = 4.05099082495034
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -16038.407   -16038.407   -16109.909   -16109.909    276.71767    276.71767    35911.898    35911.898   -438.22741   -438.22741 
   13000    -16036.47    -16036.47   -16107.063   -16107.063    273.20221    273.20221     35881.17     35881.17    1213.1769    1213.1769 
Loop time of 3.66823 on 1 procs for 1000 steps with 2000 atoms

Performance: 23.554 ns/day, 1.019 hours/ns, 272.611 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.4391     | 3.4391     | 3.4391     |   0.0 | 93.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.017608   | 0.017608   | 0.017608   |   0.0 |  0.48
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.18208    | 0.18208    | 0.18208    |   0.0 |  4.96
Other   |            | 0.02939    |            |       |  0.80

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  115996 ave 115996 max 115996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115996
Ave neighs/atom = 57.998
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 = 273.264382131763, Press = -4.05750134575996
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -16036.47    -16036.47   -16107.063   -16107.063    273.20221    273.20221     35881.17     35881.17    1213.1769    1213.1769 
   14000   -16036.936   -16036.936   -16110.627   -16110.627     285.1913     285.1913    35936.875    35936.875   -1641.9931   -1641.9931 
Loop time of 3.67248 on 1 procs for 1000 steps with 2000 atoms

Performance: 23.526 ns/day, 1.020 hours/ns, 272.296 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.4427     | 3.4427     | 3.4427     |   0.0 | 93.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077863   | 0.077863   | 0.077863   |   0.0 |  2.12
Output  | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 |   0.0 |  0.00
Modify  | 0.14234    | 0.14234    | 0.14234    |   0.0 |  3.88
Other   |            | 0.009565   |            |       |  0.26

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 273.203491553222, Press = 1.3684685722311
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -16036.936   -16036.936   -16110.627   -16110.627     285.1913     285.1913    35936.875    35936.875   -1641.9931   -1641.9931 
   15000   -16035.812   -16035.812   -16107.512   -16107.512    277.48518    277.48518    35874.224    35874.224    1535.6365    1535.6365 
Loop time of 3.74653 on 1 procs for 1000 steps with 2000 atoms

Performance: 23.061 ns/day, 1.041 hours/ns, 266.914 timesteps/s
49.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.5558     | 3.5558     | 3.5558     |   0.0 | 94.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.017967   | 0.017967   | 0.017967   |   0.0 |  0.48
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.16311    | 0.16311    | 0.16311    |   0.0 |  4.35
Other   |            | 0.009668   |            |       |  0.26

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  115996 ave 115996 max 115996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115996
Ave neighs/atom = 57.998
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 = 273.332341124108, Press = 2.39553544297596
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -16035.812   -16035.812   -16107.512   -16107.512    277.48518    277.48518    35874.224    35874.224    1535.6365    1535.6365 
   16000   -16036.513   -16036.513   -16107.238   -16107.238    273.71042    273.71042    35911.927    35911.927   -466.84311   -466.84311 
Loop time of 3.66467 on 1 procs for 1000 steps with 2000 atoms

Performance: 23.576 ns/day, 1.018 hours/ns, 272.876 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.4959     | 3.4959     | 3.4959     |   0.0 | 95.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037595   | 0.037595   | 0.037595   |   0.0 |  1.03
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.10171    | 0.10171    | 0.10171    |   0.0 |  2.78
Other   |            | 0.02948    |            |       |  0.80

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  115994 ave 115994 max 115994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115994
Ave neighs/atom = 57.997
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 = 273.407825673442, Press = -1.9297467169913
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -16036.513   -16036.513   -16107.238   -16107.238    273.71042    273.71042    35911.927    35911.927   -466.84311   -466.84311 
   17000    -16036.92    -16036.92   -16110.488   -16110.488      284.716      284.716    35913.499    35913.499   -308.86357   -308.86357 
Loop time of 3.65177 on 1 procs for 1000 steps with 2000 atoms

Performance: 23.660 ns/day, 1.014 hours/ns, 273.840 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.4221     | 3.4221     | 3.4221     |   0.0 | 93.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.017943   | 0.017943   | 0.017943   |   0.0 |  0.49
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.18214    | 0.18214    | 0.18214    |   0.0 |  4.99
Other   |            | 0.02961    |            |       |  0.81

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  115994 ave 115994 max 115994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115994
Ave neighs/atom = 57.997
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
35902.377861195

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0