# 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 5.422300741076469*${_u_distance}
variable latticeconst_converted equal 5.422300741076469*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.42230074107647
Lattice spacing in x,y,z = 5.4223 5.4223 5.4223
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (54.223 54.223 54.223)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.0252318 secs

variable mass_converted equal 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

kim_interactions Si
#=== BEGIN kim_interactions ==================================
pair_style meam/c
pair_coeff * * /tmp/kim-simulator-model-parameter-file-directory-XXXXXXwsOF1a/library.meam Li Si /tmp/kim-simulator-model-parameter-file-directory-XXXXXXwsOF1a/LiSi.meam Si
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 159422.936553494    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 159422.936553494/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 159422.936553494/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 159422.936553494/(1*1*${_u_distance})
variable      V0_metal equal 159422.936553494/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 159422.936553494*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 159422.936553494 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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 16 16 16
  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) = 26.63 | 26.63 | 26.63 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36747.658   -36747.658   -37030.082   -37030.082       273.15       273.15    159422.94    159422.94    1892.2096    1892.2096 
    1000   -36440.081   -36440.081   -36758.261   -36758.261    307.73192    307.73192    160589.28    160589.28   -850.62932   -850.62932 
Loop time of 318.014 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.272 ns/day, 88.337 hours/ns, 3.145 timesteps/s
45.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 317.17     | 317.17     | 317.17     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11038    | 0.11038    | 0.11038    |   0.0 |  0.03
Output  | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 |   0.0 |  0.00
Modify  | 0.68664    | 0.68664    | 0.68664    |   0.0 |  0.22
Other   |            | 0.04659    |            |       |  0.01

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8601 ave 8601 max 8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    280000 ave 280000 max 280000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  560000 ave 560000 max 560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 70
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) = 26.63 | 26.63 | 26.63 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -36440.081   -36440.081   -36758.261   -36758.261    307.73192    307.73192    160589.28    160589.28   -850.62932   -850.62932 
    2000   -36470.303   -36470.303   -36746.765   -36746.765    267.38332    267.38332    160524.46    160524.46   -163.07602   -163.07602 
Loop time of 288.612 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.299 ns/day, 80.170 hours/ns, 3.465 timesteps/s
51.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 287.85     | 287.85     | 287.85     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097073   | 0.097073   | 0.097073   |   0.0 |  0.03
Output  | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 |   0.0 |  0.00
Modify  | 0.59285    | 0.59285    | 0.59285    |   0.0 |  0.21
Other   |            | 0.07344    |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7667 ave 7667 max 7667 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    277155 ave 277155 max 277155 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  554310 ave 554310 max 554310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 554310
Ave neighs/atom = 69.2887
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) = 26.63 | 26.63 | 26.63 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36470.303   -36470.303   -36746.765   -36746.765    267.38332    267.38332    160524.46    160524.46   -163.07602   -163.07602 
    3000   -36455.247   -36455.247   -36740.098   -36740.098     275.4971     275.4971    160507.42    160507.42    131.78373    131.78373 
Loop time of 262.827 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.329 ns/day, 73.007 hours/ns, 3.805 timesteps/s
56.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 262.15     | 262.15     | 262.15     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10399    | 0.10399    | 0.10399    |   0.0 |  0.04
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 0.54106    | 0.54106    | 0.54106    |   0.0 |  0.21
Other   |            | 0.03235    |            |       |  0.01

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7785 ave 7785 max 7785 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    277167 ave 277167 max 277167 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  554334 ave 554334 max 554334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 554334
Ave neighs/atom = 69.2917
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) = 26.63 | 26.63 | 26.63 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -36455.247   -36455.247   -36740.098   -36740.098     275.4971     275.4971    160507.42    160507.42    131.78373    131.78373 
    4000   -36463.562   -36463.562   -36741.648   -36741.648    268.95468    268.95468    160532.74    160532.74   -307.90026   -307.90026 
Loop time of 261.743 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.330 ns/day, 72.707 hours/ns, 3.821 timesteps/s
56.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 261.03     | 261.03     | 261.03     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084055   | 0.084055   | 0.084055   |   0.0 |  0.03
Output  | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 |   0.0 |  0.00
Modify  | 0.54957    | 0.54957    | 0.54957    |   0.0 |  0.21
Other   |            | 0.07878    |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7708 ave 7708 max 7708 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    276989 ave 276989 max 276989 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  553978 ave 553978 max 553978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553978
Ave neighs/atom = 69.2472
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) = 26.63 | 26.63 | 26.63 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -36463.562   -36463.562   -36741.648   -36741.648    268.95468    268.95468    160532.74    160532.74   -307.90026   -307.90026 
    5000   -36461.705   -36461.705   -36747.403   -36747.403    276.31653    276.31653    160464.34    160464.34    162.57107    162.57107 
Loop time of 246.168 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.351 ns/day, 68.380 hours/ns, 4.062 timesteps/s
60.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 245.43     | 245.43     | 245.43     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099305   | 0.099305   | 0.099305   |   0.0 |  0.04
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.57599    | 0.57599    | 0.57599    |   0.0 |  0.23
Other   |            | 0.0608     |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7748 ave 7748 max 7748 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    276910 ave 276910 max 276910 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  553820 ave 553820 max 553820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553820
Ave neighs/atom = 69.2275
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 = 273.515258534099, Press = -250.067615817174
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36461.705   -36461.705   -36747.403   -36747.403    276.31653    276.31653    160464.34    160464.34    162.57107    162.57107 
    6000   -36457.874   -36457.874   -36736.018   -36736.018    269.01043    269.01043    160397.27    160397.27     578.0962     578.0962 
Loop time of 193.031 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.448 ns/day, 53.620 hours/ns, 5.181 timesteps/s
76.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 192.54     | 192.54     | 192.54     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057738   | 0.057738   | 0.057738   |   0.0 |  0.03
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.39916    | 0.39916    | 0.39916    |   0.0 |  0.21
Other   |            | 0.03371    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7771 ave 7771 max 7771 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    277226 ave 277226 max 277226 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  554452 ave 554452 max 554452 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 554452
Ave neighs/atom = 69.3065
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 = 272.677193768326, Press = -0.0617688299670892
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36457.874   -36457.874   -36736.018   -36736.018    269.01043    269.01043    160397.27    160397.27     578.0962     578.0962 
    7000   -36463.997   -36463.997   -36751.493   -36751.493    278.05505    278.05505    160596.71    160596.71   -618.77622   -618.77622 
Loop time of 158.354 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.546 ns/day, 43.987 hours/ns, 6.315 timesteps/s
92.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 157.9      | 157.9      | 157.9      |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082304   | 0.082304   | 0.082304   |   0.0 |  0.05
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.34327    | 0.34327    | 0.34327    |   0.0 |  0.22
Other   |            | 0.03249    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7822 ave 7822 max 7822 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    277017 ave 277017 max 277017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  554034 ave 554034 max 554034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 554034
Ave neighs/atom = 69.2542
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 = 273.071119175729, Press = 3.29193465539258
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36463.997   -36463.997   -36751.493   -36751.493    278.05505    278.05505    160596.71    160596.71   -618.77622   -618.77622 
    8000   -36455.681   -36455.681   -36740.553   -36740.553    275.51763    275.51763    160551.02    160551.02    -199.9276    -199.9276 
Loop time of 157.202 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.550 ns/day, 43.667 hours/ns, 6.361 timesteps/s
92.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 156.75     | 156.75     | 156.75     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055482   | 0.055482   | 0.055482   |   0.0 |  0.04
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.36345    | 0.36345    | 0.36345    |   0.0 |  0.23
Other   |            | 0.03512    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7742 ave 7742 max 7742 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    277426 ave 277426 max 277426 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  554852 ave 554852 max 554852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 554852
Ave neighs/atom = 69.3565
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 = 273.039825379259, Press = -7.94096711712252
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36455.681   -36455.681   -36740.553   -36740.553    275.51763    275.51763    160551.02    160551.02    -199.9276    -199.9276 
    9000   -36463.995   -36463.995       -36745       -36745    271.77736    271.77736    160465.91    160465.91    216.57269    216.57269 
Loop time of 145.048 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.596 ns/day, 40.291 hours/ns, 6.894 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 144.66     | 144.66     | 144.66     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054238   | 0.054238   | 0.054238   |   0.0 |  0.04
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.30703    | 0.30703    | 0.30703    |   0.0 |  0.21
Other   |            | 0.03166    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7751 ave 7751 max 7751 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    277050 ave 277050 max 277050 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  554100 ave 554100 max 554100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 554100
Ave neighs/atom = 69.2625
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 = 273.081302537266, Press = -2.32562543713251
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36463.995   -36463.995       -36745       -36745    271.77736    271.77736    160465.91    160465.91    216.57269    216.57269 
   10000   -36457.702   -36457.702   -36741.904   -36741.904    274.86994    274.86994    160495.47    160495.47    10.364271    10.364271 
Loop time of 136.274 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.634 ns/day, 37.854 hours/ns, 7.338 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 135.9      | 135.9      | 135.9      |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051291   | 0.051291   | 0.051291   |   0.0 |  0.04
Output  | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 |   0.0 |  0.00
Modify  | 0.29492    | 0.29492    | 0.29492    |   0.0 |  0.22
Other   |            | 0.02995    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7762 ave 7762 max 7762 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    277152 ave 277152 max 277152 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  554304 ave 554304 max 554304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 554304
Ave neighs/atom = 69.288
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 = 273.150970039629, Press = -1.58551549287097
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -36457.702   -36457.702   -36741.904   -36741.904    274.86994    274.86994    160495.47    160495.47    10.364271    10.364271 
   11000   -36458.867   -36458.867   -36744.362   -36744.362    276.11986    276.11986    160515.67    160515.67   -77.412857   -77.412857 
Loop time of 134.923 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.640 ns/day, 37.479 hours/ns, 7.412 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 134.55     | 134.55     | 134.55     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050797   | 0.050797   | 0.050797   |   0.0 |  0.04
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.2922     | 0.2922     | 0.2922     |   0.0 |  0.22
Other   |            | 0.02964    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7716 ave 7716 max 7716 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    277097 ave 277097 max 277097 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  554194 ave 554194 max 554194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 554194
Ave neighs/atom = 69.2742
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 = 273.194504979444, Press = -1.50323987328713
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -36458.867   -36458.867   -36744.362   -36744.362    276.11986    276.11986    160515.67    160515.67   -77.412857   -77.412857 
   12000   -36464.124   -36464.124   -36739.934   -36739.934     266.7533     266.7533    160592.17    160592.17   -666.83661   -666.83661 
Loop time of 127.646 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.677 ns/day, 35.457 hours/ns, 7.834 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 127.28     | 127.28     | 127.28     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049219   | 0.049219   | 0.049219   |   0.0 |  0.04
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.28503    | 0.28503    | 0.28503    |   0.0 |  0.22
Other   |            | 0.02855    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7772 ave 7772 max 7772 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    277094 ave 277094 max 277094 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  554188 ave 554188 max 554188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 554188
Ave neighs/atom = 69.2735
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 = 273.339858518977, Press = -1.89450546492125
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -36464.124   -36464.124   -36739.934   -36739.934     266.7533     266.7533    160592.17    160592.17   -666.83661   -666.83661 
   13000    -36461.04    -36461.04   -36745.379   -36745.379    275.00253    275.00253    160483.12    160483.12    154.70143    154.70143 
Loop time of 127.905 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.676 ns/day, 35.529 hours/ns, 7.818 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 127.54     | 127.54     | 127.54     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048539   | 0.048539   | 0.048539   |   0.0 |  0.04
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.28648    | 0.28648    | 0.28648    |   0.0 |  0.22
Other   |            | 0.02866    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7680 ave 7680 max 7680 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    276767 ave 276767 max 276767 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  553534 ave 553534 max 553534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553534
Ave neighs/atom = 69.1917
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 = 273.280811397042, Press = -4.32932893785739
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -36461.04    -36461.04   -36745.379   -36745.379    275.00253    275.00253    160483.12    160483.12    154.70143    154.70143 
   14000   -36456.238   -36456.238   -36742.361   -36742.361    276.72758    276.72758     160372.1     160372.1     788.5619     788.5619 
Loop time of 126.629 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.682 ns/day, 35.175 hours/ns, 7.897 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 126.27     | 126.27     | 126.27     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048037   | 0.048037   | 0.048037   |   0.0 |  0.04
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.28256    | 0.28256    | 0.28256    |   0.0 |  0.22
Other   |            | 0.02806    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7719 ave 7719 max 7719 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    277169 ave 277169 max 277169 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  554338 ave 554338 max 554338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 554338
Ave neighs/atom = 69.2922
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 = 273.193116554449, Press = 0.595492282371017
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -36456.238   -36456.238   -36742.361   -36742.361    276.72758    276.72758     160372.1     160372.1     788.5619     788.5619 
   15000    -36465.02    -36465.02   -36746.697   -36746.697    272.42808    272.42808    160538.95    160538.95   -204.11701   -204.11701 
Loop time of 127.125 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.680 ns/day, 35.313 hours/ns, 7.866 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 126.76     | 126.76     | 126.76     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048452   | 0.048452   | 0.048452   |   0.0 |  0.04
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.28381    | 0.28381    | 0.28381    |   0.0 |  0.22
Other   |            | 0.02841    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7715 ave 7715 max 7715 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    277036 ave 277036 max 277036 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  554072 ave 554072 max 554072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 554072
Ave neighs/atom = 69.259
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 = 273.145729513716, Press = -0.364189374276301
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -36465.02    -36465.02   -36746.697   -36746.697    272.42808    272.42808    160538.95    160538.95   -204.11701   -204.11701 
   16000     -36458.9     -36458.9   -36742.855   -36742.855    274.63107    274.63107    160544.56    160544.56   -241.36627   -241.36627 
Loop time of 128.324 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.673 ns/day, 35.646 hours/ns, 7.793 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 127.96     | 127.96     | 127.96     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048361   | 0.048361   | 0.048361   |   0.0 |  0.04
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.28463    | 0.28463    | 0.28463    |   0.0 |  0.22
Other   |            | 0.02828    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7702 ave 7702 max 7702 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    277262 ave 277262 max 277262 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  554524 ave 554524 max 554524 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 554524
Ave neighs/atom = 69.3155
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 = 273.12369850835, Press = -1.71623316047397
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000     -36458.9     -36458.9   -36742.855   -36742.855    274.63107    274.63107    160544.56    160544.56   -241.36627   -241.36627 
   17000   -36462.326   -36462.326   -36746.087   -36746.087    274.44372    274.44372    160426.71    160426.71    327.17414    327.17414 
Loop time of 123.469 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.700 ns/day, 34.297 hours/ns, 8.099 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.12     | 123.12     | 123.12     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046681   | 0.046681   | 0.046681   |   0.0 |  0.04
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.27667    | 0.27667    | 0.27667    |   0.0 |  0.22
Other   |            | 0.02742    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7630 ave 7630 max 7630 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    276940 ave 276940 max 276940 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  553880 ave 553880 max 553880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553880
Ave neighs/atom = 69.235
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 = 273.001169625958, Press = -1.14741432151037
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -36462.326   -36462.326   -36746.087   -36746.087    274.44372    274.44372    160426.71    160426.71    327.17414    327.17414 
   18000   -36459.195   -36459.195   -36747.857   -36747.857    279.18297    279.18297    160534.82    160534.82   -47.231062   -47.231062 
Loop time of 117.022 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.738 ns/day, 32.506 hours/ns, 8.545 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.68     | 116.68     | 116.68     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04512    | 0.04512    | 0.04512    |   0.0 |  0.04
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.27155    | 0.27155    | 0.27155    |   0.0 |  0.23
Other   |            | 0.02605    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7660 ave 7660 max 7660 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    277240 ave 277240 max 277240 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  554480 ave 554480 max 554480 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 554480
Ave neighs/atom = 69.31
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
160501.237783633

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0