# 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 5.431141227483749*${_u_distance}
variable latticeconst_converted equal 5.431141227483749*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.43114122748375
Lattice spacing in x,y,z = 5.43114 5.43114 5.43114
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (54.3114 54.3114 54.3114)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.000812054 secs

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

# specify which KIM Model to use
pair_style meam/spline
pair_coeff * * ./SM_662785656123_000-files/b'Si_2.meam.spline' Si
Reading potential file ./SM_662785656123_000-files/b'Si_2.meam.spline' with DATE: 2012-02-01
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 160203.975152292    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160203.975152292/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160203.975152292/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160203.975152292/(1*1*${_u_distance})
variable      V0_metal equal 160203.975152292/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160203.975152292*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160203.975152292 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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 = 7.24
  ghost atom cutoff = 7.24
  binsize = 3.62, bins = 16 16 16
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/spline, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/spline, 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) = 10.43 | 10.43 | 10.43 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36700.598   -36700.598   -37045.059   -37045.059       333.15       333.15    160203.98    160203.98       2296.6       2296.6 
    1000    -36311.18    -36311.18   -36668.302   -36668.302    345.39595    345.39595    159322.51    159322.51   -147.18272   -147.18272 
Loop time of 259.502 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.333 ns/day, 72.084 hours/ns, 3.854 timesteps/s
53.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 258.72     | 258.72     | 258.72     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12338    | 0.12338    | 0.12338    |   0.0 |  0.05
Output  | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 |   0.0 |  0.00
Modify  | 0.57849    | 0.57849    | 0.57849    |   0.0 |  0.22
Other   |            | 0.07887    |            |       |  0.03

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:    344000 ave 344000 max 344000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  688000 ave 688000 max 688000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688000
Ave neighs/atom = 86
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) = 10.44 | 10.44 | 10.44 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -36311.18    -36311.18   -36668.302   -36668.302    345.39595    345.39595    159322.51    159322.51   -147.18272   -147.18272 
    2000   -36352.596   -36352.596   -36687.419   -36687.419     323.8283     323.8283    159270.66    159270.66    373.20313    373.20313 
Loop time of 262.86 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.329 ns/day, 73.017 hours/ns, 3.804 timesteps/s
53.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 262.13     | 262.13     | 262.13     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20493    | 0.20493    | 0.20493    |   0.0 |  0.08
Output  | 5.579e-05  | 5.579e-05  | 5.579e-05  |   0.0 |  0.00
Modify  | 0.46401    | 0.46401    | 0.46401    |   0.0 |  0.18
Other   |            | 0.06022    |            |       |  0.02

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:    342020 ave 342020 max 342020 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  684040 ave 684040 max 684040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684040
Ave neighs/atom = 85.505
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) = 10.44 | 10.44 | 10.44 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36352.596   -36352.596   -36687.419   -36687.419     323.8283     323.8283    159270.66    159270.66    373.20313    373.20313 
    3000    -36325.47    -36325.47   -36673.308   -36673.308    336.41556    336.41556    159127.16    159127.16    685.13717    685.13717 
Loop time of 295.897 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.292 ns/day, 82.194 hours/ns, 3.380 timesteps/s
47.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 294.93     | 294.93     | 294.93     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20986    | 0.20986    | 0.20986    |   0.0 |  0.07
Output  | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 |   0.0 |  0.00
Modify  | 0.69618    | 0.69618    | 0.69618    |   0.0 |  0.24
Other   |            | 0.06222    |            |       |  0.02

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:    342230 ave 342230 max 342230 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  684460 ave 684460 max 684460 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684460
Ave neighs/atom = 85.5575
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) = 10.44 | 10.44 | 10.44 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -36325.47    -36325.47   -36673.308   -36673.308    336.41556    336.41556    159127.16    159127.16    685.13717    685.13717 
    4000     -36344.8     -36344.8   -36685.895   -36685.895    329.89476    329.89476    159264.01    159264.01   -171.67002   -171.67002 
Loop time of 278.961 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.310 ns/day, 77.489 hours/ns, 3.585 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    | 278.2      | 278.2      | 278.2      |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11607    | 0.11607    | 0.11607    |   0.0 |  0.04
Output  | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 |   0.0 |  0.00
Modify  | 0.52538    | 0.52538    | 0.52538    |   0.0 |  0.19
Other   |            | 0.123      |            |       |  0.04

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:    342155 ave 342155 max 342155 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  684310 ave 684310 max 684310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684310
Ave neighs/atom = 85.5387
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) = 10.44 | 10.44 | 10.44 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000     -36344.8     -36344.8   -36685.895   -36685.895    329.89476    329.89476    159264.01    159264.01   -171.67002   -171.67002 
    5000   -36334.223   -36334.223   -36681.288   -36681.288    335.66892    335.66892    159271.04    159271.04  -0.57123503  -0.57123503 
Loop time of 280.819 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.308 ns/day, 78.005 hours/ns, 3.561 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    | 279.83     | 279.83     | 279.83     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15868    | 0.15868    | 0.15868    |   0.0 |  0.06
Output  | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 |   0.0 |  0.00
Modify  | 0.72548    | 0.72548    | 0.72548    |   0.0 |  0.26
Other   |            | 0.1028     |            |       |  0.04

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:    341939 ave 341939 max 341939 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  683878 ave 683878 max 683878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 683878
Ave neighs/atom = 85.4848
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 = 335.818587485138, Press = -133.705056738735
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36334.223   -36334.223   -36681.288   -36681.288    335.66892    335.66892    159271.04    159271.04  -0.57123502  -0.57123502 
    6000   -36336.929   -36336.929   -36682.439   -36682.439    334.16422    334.16422    159220.32    159220.32    204.29046    204.29046 
Loop time of 270.98 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.319 ns/day, 75.272 hours/ns, 3.690 timesteps/s
51.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 269.99     | 269.99     | 269.99     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1696     | 0.1696     | 0.1696     |   0.0 |  0.06
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 0.75938    | 0.75938    | 0.75938    |   0.0 |  0.28
Other   |            | 0.06342    |            |       |  0.02

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:    342084 ave 342084 max 342084 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  684168 ave 684168 max 684168 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684168
Ave neighs/atom = 85.521
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 = 332.830149664467, Press = -30.0851861116048
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36336.929   -36336.929   -36682.439   -36682.439    334.16422    334.16422    159220.32    159220.32    204.29046    204.29046 
    7000   -36339.088   -36339.088   -36684.725   -36684.725    334.28707    334.28707    159188.41    159188.41    298.44698    298.44698 
Loop time of 235.093 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.368 ns/day, 65.304 hours/ns, 4.254 timesteps/s
59.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 234.25     | 234.25     | 234.25     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18604    | 0.18604    | 0.18604    |   0.0 |  0.08
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.55638    | 0.55638    | 0.55638    |   0.0 |  0.24
Other   |            | 0.1007     |            |       |  0.04

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:    342138 ave 342138 max 342138 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  684276 ave 684276 max 684276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684276
Ave neighs/atom = 85.5345
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 = 333.21580948534, Press = 3.56274947939718
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36339.088   -36339.088   -36684.725   -36684.725    334.28707    334.28707    159188.41    159188.41    298.44698    298.44698 
    8000   -36334.854   -36334.854   -36677.391   -36677.391    331.28888    331.28888    159258.63    159258.63     44.95586     44.95586 
Loop time of 221.491 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.390 ns/day, 61.525 hours/ns, 4.515 timesteps/s
63.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 220.87     | 220.87     | 220.87     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12691    | 0.12691    | 0.12691    |   0.0 |  0.06
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.44925    | 0.44925    | 0.44925    |   0.0 |  0.20
Other   |            | 0.04182    |            |       |  0.02

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:    342095 ave 342095 max 342095 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  684190 ave 684190 max 684190 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684190
Ave neighs/atom = 85.5238
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 = 333.070282529816, Press = 2.68617686149599
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36334.854   -36334.854   -36677.391   -36677.391    331.28888    331.28888    159258.63    159258.63     44.95586     44.95586 
    9000   -36339.267   -36339.267   -36682.275   -36682.275    331.74482    331.74482     159361.6     159361.6   -384.03469   -384.03469 
Loop time of 206.558 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.418 ns/day, 57.377 hours/ns, 4.841 timesteps/s
68.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 205.89     | 205.89     | 205.89     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066649   | 0.066649   | 0.066649   |   0.0 |  0.03
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.55593    | 0.55593    | 0.55593    |   0.0 |  0.27
Other   |            | 0.04074    |            |       |  0.02

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:    342086 ave 342086 max 342086 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  684172 ave 684172 max 684172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684172
Ave neighs/atom = 85.5215
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 = 333.146293899688, Press = -7.19773871303602
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36339.267   -36339.267   -36682.275   -36682.275    331.74482    331.74482     159361.6     159361.6   -384.03469   -384.03469 
   10000   -36335.772   -36335.772   -36679.736   -36679.736    332.66895    332.66895    159188.56    159188.56    111.85394    111.85394 
Loop time of 216.773 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.399 ns/day, 60.215 hours/ns, 4.613 timesteps/s
64.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 216.03     | 216.03     | 216.03     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086543   | 0.086543   | 0.086543   |   0.0 |  0.04
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.59601    | 0.59601    | 0.59601    |   0.0 |  0.27
Other   |            | 0.06142    |            |       |  0.03

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:    342045 ave 342045 max 342045 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  684090 ave 684090 max 684090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684090
Ave neighs/atom = 85.5113
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 = 333.110692113705, Press = -2.79865776736408
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -36335.772   -36335.772   -36679.736   -36679.736    332.66895    332.66895    159188.56    159188.56    111.85394    111.85394 
   11000   -36338.939   -36338.939   -36681.133   -36681.133    330.95744    330.95744    159128.87    159128.87    737.12108    737.12108 
Loop time of 239.898 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.360 ns/day, 66.638 hours/ns, 4.168 timesteps/s
58.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 238.93     | 238.93     | 238.93     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1096     | 0.1096     | 0.1096     |   0.0 |  0.05
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.7905     | 0.7905     | 0.7905     |   0.0 |  0.33
Other   |            | 0.06335    |            |       |  0.03

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:    341993 ave 341993 max 341993 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  683986 ave 683986 max 683986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 683986
Ave neighs/atom = 85.4982
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 = 333.196848090199, Press = 0.209258185286774
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -36338.939   -36338.939   -36681.133   -36681.133    330.95744    330.95744    159128.87    159128.87    737.12108    737.12108 
   12000   -36334.403   -36334.403    -36682.76    -36682.76    336.91793    336.91793    159214.87    159214.87   -4.3130231   -4.3130231 
Loop time of 259.215 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.333 ns/day, 72.004 hours/ns, 3.858 timesteps/s
54.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 258.42     | 258.42     | 258.42     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098635   | 0.098635   | 0.098635   |   0.0 |  0.04
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.59439    | 0.59439    | 0.59439    |   0.0 |  0.23
Other   |            | 0.1021     |            |       |  0.04

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:    342199 ave 342199 max 342199 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  684398 ave 684398 max 684398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684398
Ave neighs/atom = 85.5498
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
159257.444747931

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0