# 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 5.429000049829484*${_u_distance}
variable latticeconst_converted equal 5.429000049829484*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.42900004982948
Lattice spacing in x,y,z = 5.429 5.429 5.429
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (54.29 54.29 54.29)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.000581026 secs

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

# specify which KIM Model to use
pair_style tersoff/mod
pair_coeff * * ./SM_773333226968_000-files/b'Si.tersoff.mod' Si
Reading potential file ./SM_773333226968_000-files/b'Si.tersoff.mod' with DATE: 2013-07-26
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 160014.572995028    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160014.572995028/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160014.572995028/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160014.572995028/(1*1*${_u_distance})
variable      V0_metal equal 160014.572995028/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160014.572995028*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160014.572995028 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 21 21 21
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair tersoff/mod, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -36757.57    -36757.57   -37039.994   -37039.994       273.15       273.15    160014.57    160014.57    1885.2111    1885.2111 
    1000    -36442.12    -36442.12   -36744.769   -36744.769    292.71085    292.71085    160960.23    160960.23   -291.13956   -291.13956 
Loop time of 49.9296 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.730 ns/day, 13.869 hours/ns, 20.028 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    | 49.251     | 49.251     | 49.251     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070141   | 0.070141   | 0.070141   |   0.0 |  0.14
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.54861    | 0.54861    | 0.54861    |   0.0 |  1.10
Other   |            | 0.05937    |            |       |  0.12

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28
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) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -36442.12    -36442.12   -36744.769   -36744.769    292.71085    292.71085    160960.23    160960.23   -291.13956   -291.13956 
    2000   -36473.363   -36473.363   -36753.876   -36753.876    271.30114    271.30114    160946.43    160946.43   -516.98235   -516.98235 
Loop time of 51.0402 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.693 ns/day, 14.178 hours/ns, 19.592 timesteps/s
53.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.326     | 50.326     | 50.326     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085152   | 0.085152   | 0.085152   |   0.0 |  0.17
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.58916    | 0.58916    | 0.58916    |   0.0 |  1.15
Other   |            | 0.03966    |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5003 ave 5003 max 5003 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  225582 ave 225582 max 225582 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 225582
Ave neighs/atom = 28.1977
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) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36473.363   -36473.363   -36753.876   -36753.876    271.30114    271.30114    160946.43    160946.43   -516.98235   -516.98235 
    3000   -36455.531   -36455.531   -36741.916   -36741.916    276.98079    276.98079    160830.01    160830.01    420.80117    420.80117 
Loop time of 52.6883 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.640 ns/day, 14.636 hours/ns, 18.980 timesteps/s
51.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.816     | 51.816     | 51.816     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11099    | 0.11099    | 0.11099    |   0.0 |  0.21
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 0.72035    | 0.72035    | 0.72035    |   0.0 |  1.37
Other   |            | 0.04053    |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5006 ave 5006 max 5006 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  225670 ave 225670 max 225670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 225670
Ave neighs/atom = 28.2087
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) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -36455.531   -36455.531   -36741.916   -36741.916    276.98079    276.98079    160830.01    160830.01    420.80117    420.80117 
    4000    -36467.04    -36467.04   -36752.862   -36752.862    276.43638    276.43638    160823.32    160823.32    294.55221    294.55221 
Loop time of 53.9984 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.600 ns/day, 15.000 hours/ns, 18.519 timesteps/s
51.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.12      | 53.12      | 53.12      |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12941    | 0.12941    | 0.12941    |   0.0 |  0.24
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.62893    | 0.62893    | 0.62893    |   0.0 |  1.16
Other   |            | 0.1198     |            |       |  0.22

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5007 ave 5007 max 5007 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  225748 ave 225748 max 225748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 225748
Ave neighs/atom = 28.2185
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) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -36467.04    -36467.04   -36752.862   -36752.862    276.43638    276.43638    160823.32    160823.32    294.55221    294.55221 
    5000   -36459.852   -36459.852   -36745.099   -36745.099    275.87971    275.87971    160893.92    160893.92   -48.614282   -48.614282 
Loop time of 53.3934 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.618 ns/day, 14.832 hours/ns, 18.729 timesteps/s
51.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.728     | 52.728     | 52.728     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048656   | 0.048656   | 0.048656   |   0.0 |  0.09
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.51797    | 0.51797    | 0.51797    |   0.0 |  0.97
Other   |            | 0.09911    |            |       |  0.19

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5001 ave 5001 max 5001 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  225700 ave 225700 max 225700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 225700
Ave neighs/atom = 28.2125
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 = 275.040192746648, Press = 86.7356570458616
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36459.852   -36459.852   -36745.099   -36745.099    275.87971    275.87971    160893.92    160893.92   -48.614282   -48.614282 
    6000   -36463.139   -36463.139   -36747.653   -36747.653    275.17089    275.17089     160933.1     160933.1   -272.10727   -272.10727 
Loop time of 52.6447 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.641 ns/day, 14.624 hours/ns, 18.995 timesteps/s
52.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.818     | 51.818     | 51.818     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070345   | 0.070345   | 0.070345   |   0.0 |  0.13
Output  | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 |   0.0 |  0.00
Modify  | 0.71698    | 0.71698    | 0.71698    |   0.0 |  1.36
Other   |            | 0.03967    |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5003 ave 5003 max 5003 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  225738 ave 225738 max 225738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 225738
Ave neighs/atom = 28.2172
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 = 272.837643353643, Press = 0.849674522524202
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36463.139   -36463.139   -36747.653   -36747.653    275.17089    275.17089     160933.1     160933.1   -272.10727   -272.10727 
    7000   -36463.696   -36463.696   -36741.598   -36741.598    268.77635    268.77635    160807.75    160807.75    415.52969    415.52969 
Loop time of 46.0196 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.877 ns/day, 12.783 hours/ns, 21.730 timesteps/s
59.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.378     | 45.378     | 45.378     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13206    | 0.13206    | 0.13206    |   0.0 |  0.29
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.4286     | 0.4286     | 0.4286     |   0.0 |  0.93
Other   |            | 0.08117    |            |       |  0.18

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5017 ave 5017 max 5017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  225784 ave 225784 max 225784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 225784
Ave neighs/atom = 28.223
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 = 273.213806900097, Press = -4.04119396453592
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36463.696   -36463.696   -36741.598   -36741.598    268.77635    268.77635    160807.75    160807.75    415.52969    415.52969 
    8000   -36460.359   -36460.359   -36745.631   -36745.631    275.90493    275.90493    160797.71    160797.71    533.28998    533.28998 
Loop time of 47.7408 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.810 ns/day, 13.261 hours/ns, 20.946 timesteps/s
57.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.791     | 46.791     | 46.791     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065142   | 0.065142   | 0.065142   |   0.0 |  0.14
Output  | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 |   0.0 |  0.00
Modify  | 0.78521    | 0.78521    | 0.78521    |   0.0 |  1.64
Other   |            | 0.09941    |            |       |  0.21

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5011 ave 5011 max 5011 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  226022 ave 226022 max 226022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226022
Ave neighs/atom = 28.2527
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 = 273.062071955463, Press = 7.18321426789032
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36460.359   -36460.359   -36745.631   -36745.631    275.90493    275.90493    160797.71    160797.71    533.28998    533.28998 
    9000   -36465.605   -36465.605   -36748.668   -36748.668    273.76849    273.76849    160986.85    160986.85   -691.73004   -691.73004 
Loop time of 44.8632 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.926 ns/day, 12.462 hours/ns, 22.290 timesteps/s
60.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.254     | 44.254     | 44.254     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069007   | 0.069007   | 0.069007   |   0.0 |  0.15
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.47078    | 0.47078    | 0.47078    |   0.0 |  1.05
Other   |            | 0.06949    |            |       |  0.15

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5006 ave 5006 max 5006 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  225800 ave 225800 max 225800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 225800
Ave neighs/atom = 28.225
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 = 273.168547211022, Press = 4.14965008720203
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36465.605   -36465.605   -36748.668   -36748.668    273.76849    273.76849    160986.85    160986.85   -691.73004   -691.73004 
   10000   -36459.821   -36459.821   -36744.455   -36744.455    275.28765    275.28765    160939.05    160939.05   -300.80907   -300.80907 
Loop time of 45.1213 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.915 ns/day, 12.534 hours/ns, 22.162 timesteps/s
60.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.496     | 44.496     | 44.496     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10882    | 0.10882    | 0.10882    |   0.0 |  0.24
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.45696    | 0.45696    | 0.45696    |   0.0 |  1.01
Other   |            | 0.05925    |            |       |  0.13

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5000 ave 5000 max 5000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  225594 ave 225594 max 225594 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 225594
Ave neighs/atom = 28.1992
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 = 273.125571850446, Press = -0.859803811728438
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -36459.821   -36459.821   -36744.455   -36744.455    275.28765    275.28765    160939.05    160939.05   -300.80907   -300.80907 
   11000   -36467.348   -36467.348   -36747.579   -36747.579    271.02954    271.02954    160863.02    160863.02    11.179193    11.179193 
Loop time of 49.1142 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.759 ns/day, 13.643 hours/ns, 20.361 timesteps/s
56.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.328     | 48.328     | 48.328     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089641   | 0.089641   | 0.089641   |   0.0 |  0.18
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.65726    | 0.65726    | 0.65726    |   0.0 |  1.34
Other   |            | 0.03939    |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5001 ave 5001 max 5001 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  225780 ave 225780 max 225780 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 225780
Ave neighs/atom = 28.2225
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
160878.450467929

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0