# 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 3.532111041247845*${_u_distance}
variable latticeconst_converted equal 3.532111041247845*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.53211104124785
Lattice spacing in x,y,z = 3.5321110 3.5321110 3.5321110
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.321110 35.321110 35.321110)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000 seconds

variable mass_converted equal 6.941*${_u_mass}
variable mass_converted equal 6.941*1

kim_interactions Li
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_KimJungLee_2012_LiMg__MO_427397414195_000
pair_coeff * * Li
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 6.941

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 44065.9406253475    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44065.9406253475/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44065.9406253475/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 44065.9406253475/(1*1*${_u_distance})
variable      V0_metal equal 44065.9406253475/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 44065.9406253475*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 44065.9406253475 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 273.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -3226.1992   -3226.1992   -3296.7787   -3296.7787       273.15       273.15    44065.941    44065.941    1710.7831    1710.7831 
    1000   -3144.6448   -3144.6448   -3218.6805   -3218.6805    286.52578    286.52578     44647.75     44647.75   -153.52478   -153.52478 
Loop time of 47.8402 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.806 ns/day, 13.289 hours/ns, 20.903 timesteps/s
76.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.591     | 47.591     | 47.591     |   0.0 | 99.48
Neigh   | 0.11386    | 0.11386    | 0.11386    |   0.0 |  0.24
Comm    | 0.041981   | 0.041981   | 0.041981   |   0.0 |  0.09
Output  | 4.7e-05    | 4.7e-05    | 4.7e-05    |   0.0 |  0.00
Modify  | 0.083967   | 0.083967   | 0.083967   |   0.0 |  0.18
Other   |            | 0.009797   |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3309.00 ave        3309 max        3309 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      120828.0 ave      120828 max      120828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120828
Ave neighs/atom = 60.414000
Neighbor list builds = 17
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) = 3.705 | 3.705 | 3.705 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -3144.6448   -3144.6448   -3218.6805   -3218.6805    286.52578    286.52578     44647.75     44647.75   -153.52478   -153.52478 
    2000   -3152.0256   -3152.0256   -3221.0522   -3221.0522    267.14014    267.14014    44347.607    44347.607    373.53814    373.53814 
Loop time of 45.0421 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.918 ns/day, 12.512 hours/ns, 22.201 timesteps/s
81.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.784     | 44.784     | 44.784     |   0.0 | 99.43
Neigh   | 0.12262    | 0.12262    | 0.12262    |   0.0 |  0.27
Comm    | 0.042441   | 0.042441   | 0.042441   |   0.0 |  0.09
Output  | 4.66e-05   | 4.66e-05   | 4.66e-05   |   0.0 |  0.00
Modify  | 0.083225   | 0.083225   | 0.083225   |   0.0 |  0.18
Other   |            | 0.009801   |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3278.00 ave        3278 max        3278 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      121062.0 ave      121062 max      121062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121062
Ave neighs/atom = 60.531000
Neighbor list builds = 21
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) = 3.705 | 3.705 | 3.705 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -3152.0256   -3152.0256   -3221.0522   -3221.0522    267.14014    267.14014    44347.607    44347.607    373.53814    373.53814 
    3000   -3146.2425   -3146.2425   -3216.2449   -3216.2449    270.91638    270.91638    44684.556    44684.556   -275.54492   -275.54492 
Loop time of 46.0192 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.877 ns/day, 12.783 hours/ns, 21.730 timesteps/s
80.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.778     | 45.778     | 45.778     |   0.0 | 99.48
Neigh   | 0.10361    | 0.10361    | 0.10361    |   0.0 |  0.23
Comm    | 0.042677   | 0.042677   | 0.042677   |   0.0 |  0.09
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.085193   | 0.085193   | 0.085193   |   0.0 |  0.19
Other   |            | 0.00978    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3398.00 ave        3398 max        3398 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      120972.0 ave      120972 max      120972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120972
Ave neighs/atom = 60.486000
Neighbor list builds = 21
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) = 3.705 | 3.705 | 3.705 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -3146.2425   -3146.2425   -3216.2449   -3216.2449    270.91638    270.91638    44684.556    44684.556   -275.54492   -275.54492 
    4000   -3151.7548   -3151.7548   -3220.9569   -3220.9569    267.81921    267.81921    44524.169    44524.169   -85.557834   -85.557834 
Loop time of 47.8145 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.807 ns/day, 13.282 hours/ns, 20.914 timesteps/s
76.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.471     | 47.471     | 47.471     |   0.0 | 99.28
Neigh   | 0.20221    | 0.20221    | 0.20221    |   0.0 |  0.42
Comm    | 0.026717   | 0.026717   | 0.026717   |   0.0 |  0.06
Output  | 3.7e-05    | 3.7e-05    | 3.7e-05    |   0.0 |  0.00
Modify  | 0.10468    | 0.10468    | 0.10468    |   0.0 |  0.22
Other   |            | 0.01007    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3275.00 ave        3275 max        3275 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      120834.0 ave      120834 max      120834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120834
Ave neighs/atom = 60.417000
Neighbor list builds = 22
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) = 3.705 | 3.705 | 3.705 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -3151.7548   -3151.7548   -3220.9569   -3220.9569    267.81921    267.81921    44524.169    44524.169   -85.557834   -85.557834 
    5000   -3146.1813   -3146.1813   -3218.7906   -3218.7906    281.00535    281.00535    44516.862    44516.862    120.85658    120.85658 
Loop time of 48.4266 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.784 ns/day, 13.452 hours/ns, 20.650 timesteps/s
75.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.168     | 48.168     | 48.168     |   0.0 | 99.47
Neigh   | 0.10339    | 0.10339    | 0.10339    |   0.0 |  0.21
Comm    | 0.022442   | 0.022442   | 0.022442   |   0.0 |  0.05
Output  | 3.11e-05   | 3.11e-05   | 3.11e-05   |   0.0 |  0.00
Modify  | 0.12346    | 0.12346    | 0.12346    |   0.0 |  0.25
Other   |            | 0.00973    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3318.00 ave        3318 max        3318 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      121322.0 ave      121322 max      121322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121322
Ave neighs/atom = 60.661000
Neighbor list builds = 21
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 = 275.41125181303, Press = 121.350237578466
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -3146.1813   -3146.1813   -3218.7906   -3218.7906    281.00535    281.00535    44516.862    44516.862    120.85658    120.85658 
    6000   -3151.6829   -3151.6829   -3219.4355   -3219.4355    262.20975    262.20975    44498.318    44498.318    84.336924    84.336924 
Loop time of 45.3681 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.904 ns/day, 12.602 hours/ns, 22.042 timesteps/s
80.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.103     | 45.103     | 45.103     |   0.0 | 99.42
Neigh   | 0.12437    | 0.12437    | 0.12437    |   0.0 |  0.27
Comm    | 0.022772   | 0.022772   | 0.022772   |   0.0 |  0.05
Output  | 2.56e-05   | 2.56e-05   | 2.56e-05   |   0.0 |  0.00
Modify  | 0.10806    | 0.10806    | 0.10806    |   0.0 |  0.24
Other   |            | 0.009578   |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3294.00 ave        3294 max        3294 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      121136.0 ave      121136 max      121136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121136
Ave neighs/atom = 60.568000
Neighbor list builds = 21
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 = 273.487293549619, Press = 41.7613269755035
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -3151.6829   -3151.6829   -3219.4355   -3219.4355    262.20975    262.20975    44498.318    44498.318    84.336924    84.336924 
    7000   -3145.9429   -3145.9429   -3218.1924   -3218.1924    279.61314    279.61314    44769.966    44769.966   -511.73237   -511.73237 
Loop time of 46.2431 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.868 ns/day, 12.845 hours/ns, 21.625 timesteps/s
78.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.012     | 46.012     | 46.012     |   0.0 | 99.50
Neigh   | 0.11107    | 0.11107    | 0.11107    |   0.0 |  0.24
Comm    | 0.022658   | 0.022658   | 0.022658   |   0.0 |  0.05
Output  | 5.27e-05   | 5.27e-05   | 5.27e-05   |   0.0 |  0.00
Modify  | 0.087645   | 0.087645   | 0.087645   |   0.0 |  0.19
Other   |            | 0.009676   |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3329.00 ave        3329 max        3329 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      120730.0 ave      120730 max      120730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120730
Ave neighs/atom = 60.365000
Neighbor list builds = 22
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 = 272.849970023456, Press = -5.65510427766804
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -3145.9429   -3145.9429   -3218.1924   -3218.1924    279.61314    279.61314    44769.966    44769.966   -511.73237   -511.73237 
    8000   -3153.4025   -3153.4025   -3221.2549   -3221.2549    262.59581    262.59581     44335.27     44335.27    313.66427    313.66427 
Loop time of 43.5435 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.984 ns/day, 12.095 hours/ns, 22.966 timesteps/s
84.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.288     | 43.288     | 43.288     |   0.0 | 99.41
Neigh   | 0.10547    | 0.10547    | 0.10547    |   0.0 |  0.24
Comm    | 0.033183   | 0.033183   | 0.033183   |   0.0 |  0.08
Output  | 3.21e-05   | 3.21e-05   | 3.21e-05   |   0.0 |  0.00
Modify  | 0.10734    | 0.10734    | 0.10734    |   0.0 |  0.25
Other   |            | 0.009522   |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3323.00 ave        3323 max        3323 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      121146.0 ave      121146 max      121146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121146
Ave neighs/atom = 60.573000
Neighbor list builds = 22
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 = 272.466758697158, Press = -7.37195553117382
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -3153.4025   -3153.4025   -3221.2549   -3221.2549    262.59581    262.59581     44335.27     44335.27    313.66427    313.66427 
    9000   -3147.6815   -3147.6815   -3218.8498   -3218.8498    275.42844    275.42844    44506.246    44506.246    127.70546    127.70546 
Loop time of 46.9062 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.842 ns/day, 13.030 hours/ns, 21.319 timesteps/s
78.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.584     | 46.584     | 46.584     |   0.0 | 99.31
Neigh   | 0.13054    | 0.13054    | 0.13054    |   0.0 |  0.28
Comm    | 0.023817   | 0.023817   | 0.023817   |   0.0 |  0.05
Output  | 2.33e-05   | 2.33e-05   | 2.33e-05   |   0.0 |  0.00
Modify  | 0.15811    | 0.15811    | 0.15811    |   0.0 |  0.34
Other   |            | 0.009622   |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3322.00 ave        3322 max        3322 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      121030.0 ave      121030 max      121030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121030
Ave neighs/atom = 60.515000
Neighbor list builds = 22
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 = 272.541479600217, Press = 9.07413756151514
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -3147.6815   -3147.6815   -3218.8498   -3218.8498    275.42844    275.42844    44506.246    44506.246    127.70546    127.70546 
   10000   -3148.1103   -3148.1103   -3219.1382   -3219.1382    274.88515    274.88515    44592.837    44592.837   -172.30718   -172.30718 
Loop time of 45.4056 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.903 ns/day, 12.613 hours/ns, 22.024 timesteps/s
80.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.119     | 45.119     | 45.119     |   0.0 | 99.37
Neigh   | 0.14787    | 0.14787    | 0.14787    |   0.0 |  0.33
Comm    | 0.022315   | 0.022315   | 0.022315   |   0.0 |  0.05
Output  | 2.54e-05   | 2.54e-05   | 2.54e-05   |   0.0 |  0.00
Modify  | 0.1071     | 0.1071     | 0.1071     |   0.0 |  0.24
Other   |            | 0.009697   |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3309.00 ave        3309 max        3309 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      120892.0 ave      120892 max      120892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120892
Ave neighs/atom = 60.446000
Neighbor list builds = 21
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 = 272.53519216206, Press = 3.12075672806073
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -3148.1103   -3148.1103   -3219.1382   -3219.1382    274.88515    274.88515    44592.837    44592.837   -172.30718   -172.30718 
   11000   -3149.9913   -3149.9913   -3220.8127   -3220.8127    274.08614    274.08614    44429.451    44429.451    225.18952    225.18952 
Loop time of 46.6535 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.852 ns/day, 12.959 hours/ns, 21.435 timesteps/s
78.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.405     | 46.405     | 46.405     |   0.0 | 99.47
Neigh   | 0.10439    | 0.10439    | 0.10439    |   0.0 |  0.22
Comm    | 0.025569   | 0.025569   | 0.025569   |   0.0 |  0.05
Output  | 2.19e-05   | 2.19e-05   | 2.19e-05   |   0.0 |  0.00
Modify  | 0.1088     | 0.1088     | 0.1088     |   0.0 |  0.23
Other   |            | 0.00973    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3369.00 ave        3369 max        3369 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      121028.0 ave      121028 max      121028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121028
Ave neighs/atom = 60.514000
Neighbor list builds = 22
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 = 272.724542002699, Press = -1.82603701630983
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -3149.9913   -3149.9913   -3220.8127   -3220.8127    274.08614    274.08614    44429.451    44429.451    225.18952    225.18952 
   12000   -3146.7885   -3146.7885   -3219.8172   -3219.8172    282.62866    282.62866    44599.104    44599.104    -180.2151    -180.2151 
Loop time of 48 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.800 ns/day, 13.333 hours/ns, 20.833 timesteps/s
77.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.726     | 47.726     | 47.726     |   0.0 | 99.43
Neigh   | 0.12352    | 0.12352    | 0.12352    |   0.0 |  0.26
Comm    | 0.022562   | 0.022562   | 0.022562   |   0.0 |  0.05
Output  | 3.17e-05   | 3.17e-05   | 3.17e-05   |   0.0 |  0.00
Modify  | 0.11831    | 0.11831    | 0.11831    |   0.0 |  0.25
Other   |            | 0.009784   |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3307.00 ave        3307 max        3307 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      120852.0 ave      120852 max      120852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120852
Ave neighs/atom = 60.426000
Neighbor list builds = 21
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 = 272.910047374993, Press = 3.72125790263981
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -3146.7885   -3146.7885   -3219.8172   -3219.8172    282.62866    282.62866    44599.104    44599.104    -180.2151    -180.2151 
   13000   -3148.4702   -3148.4702   -3218.3113   -3218.3113    270.29251    270.29251    44616.222    44616.222    -194.2333    -194.2333 
Loop time of 46.2843 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.867 ns/day, 12.857 hours/ns, 21.606 timesteps/s
78.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.982     | 45.982     | 45.982     |   0.0 | 99.35
Neigh   | 0.16203    | 0.16203    | 0.16203    |   0.0 |  0.35
Comm    | 0.022982   | 0.022982   | 0.022982   |   0.0 |  0.05
Output  | 2.47e-05   | 2.47e-05   | 2.47e-05   |   0.0 |  0.00
Modify  | 0.10687    | 0.10687    | 0.10687    |   0.0 |  0.23
Other   |            | 0.009873   |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3341.00 ave        3341 max        3341 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      121152.0 ave      121152 max      121152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121152
Ave neighs/atom = 60.576000
Neighbor list builds = 22
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 = 272.976290176418, Press = -2.4329575698294
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -3148.4702   -3148.4702   -3218.3113   -3218.3113    270.29251    270.29251    44616.222    44616.222    -194.2333    -194.2333 
   14000   -3147.1885   -3147.1885   -3218.5227   -3218.5227     276.0707     276.0707    44271.279    44271.279    729.80018    729.80018 
Loop time of 48.6342 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.777 ns/day, 13.509 hours/ns, 20.562 timesteps/s
75.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.329     | 48.329     | 48.329     |   0.0 | 99.37
Neigh   | 0.16524    | 0.16524    | 0.16524    |   0.0 |  0.34
Comm    | 0.042812   | 0.042812   | 0.042812   |   0.0 |  0.09
Output  | 3.33e-05   | 3.33e-05   | 3.33e-05   |   0.0 |  0.00
Modify  | 0.08798    | 0.08798    | 0.08798    |   0.0 |  0.18
Other   |            | 0.009589   |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3347.00 ave        3347 max        3347 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      121358.0 ave      121358 max      121358 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121358
Ave neighs/atom = 60.679000
Neighbor list builds = 22
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 = 272.984490049591, Press = 3.00589180916504
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -3147.1885   -3147.1885   -3218.5227   -3218.5227     276.0707     276.0707    44271.279    44271.279    729.80018    729.80018 
   15000   -3148.8208   -3148.8208   -3219.4326   -3219.4326    273.27488    273.27488    44682.174    44682.174     -428.798     -428.798 
Loop time of 44.351 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.948 ns/day, 12.320 hours/ns, 22.547 timesteps/s
82.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.083     | 44.083     | 44.083     |   0.0 | 99.39
Neigh   | 0.14798    | 0.14798    | 0.14798    |   0.0 |  0.33
Comm    | 0.022639   | 0.022639   | 0.022639   |   0.0 |  0.05
Output  | 2.54e-05   | 2.54e-05   | 2.54e-05   |   0.0 |  0.00
Modify  | 0.088029   | 0.088029   | 0.088029   |   0.0 |  0.20
Other   |            | 0.009746   |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3304.00 ave        3304 max        3304 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      121084.0 ave      121084 max      121084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121084
Ave neighs/atom = 60.542000
Neighbor list builds = 22
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 = 272.912267376501, Press = 4.20682551406498
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -3148.8208   -3148.8208   -3219.4326   -3219.4326    273.27488    273.27488    44682.174    44682.174     -428.798     -428.798 
   16000   -3144.9548   -3144.9548   -3215.7675   -3215.7675    274.05264    274.05264    44654.093    44654.093   -135.31824   -135.31824 
Loop time of 47.4574 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.821 ns/day, 13.183 hours/ns, 21.072 timesteps/s
77.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.063     | 47.063     | 47.063     |   0.0 | 99.17
Neigh   | 0.18405    | 0.18405    | 0.18405    |   0.0 |  0.39
Comm    | 0.0428     | 0.0428     | 0.0428     |   0.0 |  0.09
Output  | 3.2e-05    | 3.2e-05    | 3.2e-05    |   0.0 |  0.00
Modify  | 0.15761    | 0.15761    | 0.15761    |   0.0 |  0.33
Other   |            | 0.009673   |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3332.00 ave        3332 max        3332 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      121050.0 ave      121050 max      121050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121050
Ave neighs/atom = 60.525000
Neighbor list builds = 22
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 = 272.940287443005, Press = -0.181985622861367
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -3144.9548   -3144.9548   -3215.7675   -3215.7675    274.05264    274.05264    44654.093    44654.093   -135.31824   -135.31824 
   17000   -3149.5853   -3149.5853   -3220.1267   -3220.1267    273.00232    273.00232    44529.356    44529.356   -25.347651   -25.347651 
Loop time of 46.5112 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.858 ns/day, 12.920 hours/ns, 21.500 timesteps/s
79.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.241     | 46.241     | 46.241     |   0.0 | 99.42
Neigh   | 0.14615    | 0.14615    | 0.14615    |   0.0 |  0.31
Comm    | 0.025502   | 0.025502   | 0.025502   |   0.0 |  0.05
Output  | 2.62e-05   | 2.62e-05   | 2.62e-05   |   0.0 |  0.00
Modify  | 0.088802   | 0.088802   | 0.088802   |   0.0 |  0.19
Other   |            | 0.009885   |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3304.00 ave        3304 max        3304 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      121008.0 ave      121008 max      121008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121008
Ave neighs/atom = 60.504000
Neighbor list builds = 21
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
44534.3398480859

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0