# 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 4.182049587368965*${_u_distance}
variable latticeconst_converted equal 4.182049587368965*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.18204958736897
Lattice spacing in x,y,z = 4.18205 4.18205 4.18205
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (41.8205 41.8205 41.8205)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.0204799 secs

variable mass_converted equal 196.96655*${_u_mass}
variable mass_converted equal 196.96655*1

# specify which KIM Model to use
pair_style adp
pair_coeff * * ./SM_985135773293_000-files/b'Si_Au.adp' Au
mass          1 ${mass_converted}
mass          1 196.96655

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 73142.1183177838    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 73142.1183177838/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 73142.1183177838/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 73142.1183177838/(1*1*${_u_distance})
variable      V0_metal equal 73142.1183177838/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 73142.1183177838*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 73142.1183177838 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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 = 8.19615
  ghost atom cutoff = 8.19615
  binsize = 4.09807, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -15478.932   -15478.932   -15609.788   -15609.788       253.15       253.15    73142.118    73142.118    1910.9129    1910.9129 
    1000   -15340.112   -15340.112   -15472.964   -15472.964    257.01076    257.01076    74822.432    74822.432    92.492171    92.492171 
Loop time of 24.2773 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.559 ns/day, 6.744 hours/ns, 41.191 timesteps/s
61.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.943     | 23.943     | 23.943     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058721   | 0.058721   | 0.058721   |   0.0 |  0.24
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.25601    | 0.25601    | 0.25601    |   0.0 |  1.05
Other   |            | 0.0193     |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    268000 ave 268000 max 268000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 268000
Ave neighs/atom = 67
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) = 6.858 | 6.858 | 6.858 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -15340.112   -15340.112   -15472.964   -15472.964    257.01076    257.01076    74822.432    74822.432    92.492171    92.492171 
    2000    -15358.02    -15358.02   -15486.503   -15486.503    248.55936    248.55936    74722.347    74722.347   -310.84242   -310.84242 
Loop time of 26.9368 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.208 ns/day, 7.482 hours/ns, 37.124 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    | 26.66      | 26.66      | 26.66      |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079099   | 0.079099   | 0.079099   |   0.0 |  0.29
Output  | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 |   0.0 |  0.00
Modify  | 0.17769    | 0.17769    | 0.17769    |   0.0 |  0.66
Other   |            | 0.01974    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5887 ave 5887 max 5887 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    267087 ave 267087 max 267087 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 267087
Ave neighs/atom = 66.7717
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) = 6.858 | 6.858 | 6.858 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -15358.02    -15358.02   -15486.503   -15486.503    248.55936    248.55936    74722.347    74722.347   -310.84242   -310.84242 
    3000   -15342.255   -15342.255   -15478.608   -15478.608    263.78357    263.78357    74827.017    74827.017   -401.95122   -401.95122 
Loop time of 26.2533 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.291 ns/day, 7.293 hours/ns, 38.090 timesteps/s
61.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.976     | 25.976     | 25.976     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039144   | 0.039144   | 0.039144   |   0.0 |  0.15
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.21816    | 0.21816    | 0.21816    |   0.0 |  0.83
Other   |            | 0.0196     |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5882 ave 5882 max 5882 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    267432 ave 267432 max 267432 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 267432
Ave neighs/atom = 66.858
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) = 6.858 | 6.858 | 6.858 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -15342.255   -15342.255   -15478.608   -15478.608    263.78357    263.78357    74827.017    74827.017   -401.95122   -401.95122 
    4000   -15353.973   -15353.973   -15484.915   -15484.915    253.31665    253.31665    74775.125    74775.125   -523.40675   -523.40675 
Loop time of 26.797 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.224 ns/day, 7.444 hours/ns, 37.318 timesteps/s
60.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.4       | 26.4       | 26.4       |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059698   | 0.059698   | 0.059698   |   0.0 |  0.22
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.29753    | 0.29753    | 0.29753    |   0.0 |  1.11
Other   |            | 0.0397     |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5882 ave 5882 max 5882 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    267192 ave 267192 max 267192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 267192
Ave neighs/atom = 66.798
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) = 6.858 | 6.858 | 6.858 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -15353.973   -15353.973   -15484.915   -15484.915    253.31665    253.31665    74775.125    74775.125   -523.40675   -523.40675 
    5000   -15347.681   -15347.681   -15478.924   -15478.924    253.89822    253.89822    74740.543    74740.543    286.39524    286.39524 
Loop time of 27.9141 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.095 ns/day, 7.754 hours/ns, 35.824 timesteps/s
57.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.558     | 27.558     | 27.558     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058902   | 0.058902   | 0.058902   |   0.0 |  0.21
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.2772     | 0.2772     | 0.2772     |   0.0 |  0.99
Other   |            | 0.01956    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5874 ave 5874 max 5874 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    267376 ave 267376 max 267376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 267376
Ave neighs/atom = 66.844
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 = 256.837503238962, Press = 5.3848137454501
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -15347.681   -15347.681   -15478.924   -15478.924    253.89822    253.89822    74740.543    74740.543    286.39524    286.39524 
    6000   -15351.626   -15351.626   -15482.307   -15482.307    252.81161    252.81161    74686.968    74686.968    452.81756    452.81756 
Loop time of 28.0052 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.085 ns/day, 7.779 hours/ns, 35.708 timesteps/s
57.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.674     | 27.674     | 27.674     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089854   | 0.089854   | 0.089854   |   0.0 |  0.32
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.20129    | 0.20129    | 0.20129    |   0.0 |  0.72
Other   |            | 0.03963    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5880 ave 5880 max 5880 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    267298 ave 267298 max 267298 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 267298
Ave neighs/atom = 66.8245
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 = 253.735912725996, Press = -5.04975642027247
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -15351.626   -15351.626   -15482.307   -15482.307    252.81161    252.81161    74686.968    74686.968    452.81756    452.81756 
    7000   -15352.413   -15352.413   -15483.619   -15483.619    253.82641    253.82641      74752.1      74752.1   -228.02128   -228.02128 
Loop time of 29.0414 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.975 ns/day, 8.067 hours/ns, 34.434 timesteps/s
55.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.627     | 28.627     | 28.627     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040714   | 0.040714   | 0.040714   |   0.0 |  0.14
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.35374    | 0.35374    | 0.35374    |   0.0 |  1.22
Other   |            | 0.01947    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5863 ave 5863 max 5863 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    267544 ave 267544 max 267544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 267544
Ave neighs/atom = 66.886
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 = 253.295395422507, Press = -5.18686984942418
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -15352.413   -15352.413   -15483.619   -15483.619    253.82641    253.82641      74752.1      74752.1   -228.02128   -228.02128 
    8000    -15348.21    -15348.21   -15480.355   -15480.355    255.64343    255.64343    74705.708    74705.708    530.87623    530.87623 
Loop time of 27.1127 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.187 ns/day, 7.531 hours/ns, 36.883 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    | 26.73      | 26.73      | 26.73      |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080892   | 0.080892   | 0.080892   |   0.0 |  0.30
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.28238    | 0.28238    | 0.28238    |   0.0 |  1.04
Other   |            | 0.01955    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5865 ave 5865 max 5865 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    267404 ave 267404 max 267404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 267404
Ave neighs/atom = 66.851
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 = 253.328305609611, Press = -2.66268704571465
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -15348.21    -15348.21   -15480.355   -15480.355    255.64343    255.64343    74705.708    74705.708    530.87623    530.87623 
    9000   -15350.614   -15350.614   -15483.009   -15483.009    256.12733    256.12733    74716.703    74716.703    168.27336    168.27336 
Loop time of 26.2789 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.288 ns/day, 7.300 hours/ns, 38.053 timesteps/s
62.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.862     | 25.862     | 25.862     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05983    | 0.05983    | 0.05983    |   0.0 |  0.23
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.277      | 0.277      | 0.277      |   0.0 |  1.05
Other   |            | 0.07993    |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5883 ave 5883 max 5883 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    267410 ave 267410 max 267410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 267410
Ave neighs/atom = 66.8525
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 = 253.387570389617, Press = 4.94871715097659
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -15350.614   -15350.614   -15483.009   -15483.009    256.12733    256.12733    74716.703    74716.703    168.27336    168.27336 
   10000   -15348.782   -15348.782   -15482.549   -15482.549    258.78122    258.78122    74822.838    74822.838    -708.3717    -708.3717 
Loop time of 26.0722 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.314 ns/day, 7.242 hours/ns, 38.355 timesteps/s
61.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.622     | 25.622     | 25.622     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089197   | 0.089197   | 0.089197   |   0.0 |  0.34
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34154    | 0.34154    | 0.34154    |   0.0 |  1.31
Other   |            | 0.01935    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5859 ave 5859 max 5859 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    267413 ave 267413 max 267413 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 267413
Ave neighs/atom = 66.8533
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 = 253.259140322602, Press = 4.1890669045716
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -15348.782   -15348.782   -15482.549   -15482.549    258.78122    258.78122    74822.838    74822.838    -708.3717    -708.3717 
   11000   -15353.719   -15353.719   -15483.866   -15483.866    251.77904    251.77904    74804.668    74804.668   -748.06075   -748.06075 
Loop time of 26.2133 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.296 ns/day, 7.281 hours/ns, 38.149 timesteps/s
62.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.891     | 25.891     | 25.891     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059667   | 0.059667   | 0.059667   |   0.0 |  0.23
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.22335    | 0.22335    | 0.22335    |   0.0 |  0.85
Other   |            | 0.03949    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5853 ave 5853 max 5853 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    267421 ave 267421 max 267421 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 267421
Ave neighs/atom = 66.8552
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 = 253.22814470554, Press = -3.08424531963156
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -15353.719   -15353.719   -15483.866   -15483.866    251.77904    251.77904    74804.668    74804.668   -748.06075   -748.06075 
   12000    -15350.18    -15350.18   -15480.008   -15480.008    251.16146    251.16146    74718.643    74718.643    372.55024    372.55024 
Loop time of 24.6288 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.508 ns/day, 6.841 hours/ns, 40.603 timesteps/s
65.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.306     | 24.306     | 24.306     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039064   | 0.039064   | 0.039064   |   0.0 |  0.16
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.26391    | 0.26391    | 0.26391    |   0.0 |  1.07
Other   |            | 0.01969    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5875 ave 5875 max 5875 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    267339 ave 267339 max 267339 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 267339
Ave neighs/atom = 66.8347
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 = 253.171541303332, Press = -2.00366586223927
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -15350.18    -15350.18   -15480.008   -15480.008    251.16146    251.16146    74718.643    74718.643    372.55024    372.55024 
   13000   -15350.159   -15350.159   -15484.124   -15484.124    259.16531    259.16531     74731.17     74731.17  -0.73516901  -0.73516901 
Loop time of 26.3392 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.280 ns/day, 7.316 hours/ns, 37.966 timesteps/s
61.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.008     | 26.008     | 26.008     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039377   | 0.039377   | 0.039377   |   0.0 |  0.15
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.23155    | 0.23155    | 0.23155    |   0.0 |  0.88
Other   |            | 0.06017    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5875 ave 5875 max 5875 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    267460 ave 267460 max 267460 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 267460
Ave neighs/atom = 66.865
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 = 253.299604302995, Press = -1.28474702378035
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -15350.159   -15350.159   -15484.124   -15484.124    259.16531    259.16531     74731.17     74731.17  -0.73516901  -0.73516901 
   14000   -15350.665   -15350.665   -15480.191   -15480.191    250.57729    250.57729    74665.548    74665.548    805.56554    805.56554 
Loop time of 23.5046 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.676 ns/day, 6.529 hours/ns, 42.545 timesteps/s
68.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.129     | 23.129     | 23.129     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058924   | 0.058924   | 0.058924   |   0.0 |  0.25
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.26678    | 0.26678    | 0.26678    |   0.0 |  1.14
Other   |            | 0.04966    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5857 ave 5857 max 5857 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    267512 ave 267512 max 267512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 267512
Ave neighs/atom = 66.878
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
74750.1040562497

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0