# 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 5.4300043284893045*${_u_distance}
variable latticeconst_converted equal 5.4300043284893045*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.4300043284893
Lattice spacing in x,y,z = 5.43 5.43 5.43
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (54.3 54.3 54.3)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.020807 secs

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

# specify which KIM Model to use
pair_style    kim ThreeBodyCluster_SRS_StephensonRadnySmith_1996_Si__MO_604248666067_000
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Si
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 160103.389875528    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160103.389875528/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160103.389875528/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160103.389875528/(1*1*${_u_distance})
variable      V0_metal equal 160103.389875528/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160103.389875528*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160103.389875528 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -41852.867   -41852.867    -42155.97    -42155.97       293.15       293.15    160103.39    160103.39    2022.1341    2022.1341 
    1000   -41551.334   -41551.334   -41859.258   -41859.258    297.81346    297.81346    160509.39    160509.39     511.4089     511.4089 
Loop time of 71.7929 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.203 ns/day, 19.942 hours/ns, 13.929 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.702     | 70.702     | 70.702     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18467    | 0.18467    | 0.18467    |   0.0 |  0.26
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.8113     | 0.8113     | 0.8113     |   0.0 |  1.13
Other   |            | 0.09434    |            |       |  0.13

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272000 ave 272000 max 272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 34
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) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -41551.334   -41551.334   -41859.258   -41859.258    297.81346    297.81346    160509.39    160509.39     511.4089     511.4089 
    2000   -41568.891   -41568.891   -41869.211   -41869.211    290.45764    290.45764    160464.65    160464.65    525.81175    525.81175 
Loop time of 73.9055 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.169 ns/day, 20.529 hours/ns, 13.531 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.762     | 72.762     | 72.762     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18166    | 0.18166    | 0.18166    |   0.0 |  0.25
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.90725    | 0.90725    | 0.90725    |   0.0 |  1.23
Other   |            | 0.0541     |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6724 ave 6724 max 6724 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:  279726 ave 279726 max 279726 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279726
Ave neighs/atom = 34.9657
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) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -41568.891   -41568.891   -41869.211   -41869.211    290.45764    290.45764    160464.65    160464.65    525.81175    525.81175 
    3000   -41570.697   -41570.697   -41872.859   -41872.859    292.24064    292.24064    160539.82    160539.82    151.76834    151.76834 
Loop time of 76.8755 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.124 ns/day, 21.354 hours/ns, 13.008 timesteps/s
35.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.701     | 75.701     | 75.701     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14023    | 0.14023    | 0.14023    |   0.0 |  0.18
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.93966    | 0.93966    | 0.93966    |   0.0 |  1.22
Other   |            | 0.09453    |            |       |  0.12

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  279508 ave 279508 max 279508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279508
Ave neighs/atom = 34.9385
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) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -41570.697   -41570.697   -41872.859   -41872.859    292.24064    292.24064    160539.82    160539.82    151.76834    151.76834 
    4000   -41560.244   -41560.244   -41864.342   -41864.342    294.11227    294.11227    160677.12    160677.12    -344.5606    -344.5606 
Loop time of 75.8462 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.139 ns/day, 21.068 hours/ns, 13.185 timesteps/s
35.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.761     | 74.761     | 74.761     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15077    | 0.15077    | 0.15077    |   0.0 |  0.20
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.7798     | 0.7798     | 0.7798     |   0.0 |  1.03
Other   |            | 0.1544     |            |       |  0.20

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  279304 ave 279304 max 279304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279304
Ave neighs/atom = 34.913
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) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -41560.244   -41560.244   -41864.342   -41864.342    294.11227    294.11227    160677.12    160677.12    -344.5606    -344.5606 
    5000   -41571.877   -41571.877   -41875.917   -41875.917     294.0564     294.0564    160626.65    160626.65   -447.42193   -447.42193 
Loop time of 76.893 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.124 ns/day, 21.359 hours/ns, 13.005 timesteps/s
35.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.85      | 75.85      | 75.85      |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15124    | 0.15124    | 0.15124    |   0.0 |  0.20
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.79713    | 0.79713    | 0.79713    |   0.0 |  1.04
Other   |            | 0.0945     |            |       |  0.12

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  279412 ave 279412 max 279412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279412
Ave neighs/atom = 34.9265
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 = 289.93114306578, Press = 127.559080359485
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -41571.877   -41571.877   -41875.917   -41875.917     294.0564     294.0564    160626.65    160626.65   -447.42193   -447.42193 
    6000   -41566.398   -41566.398   -41868.363   -41868.363    292.04926    292.04926    160447.37    160447.37    723.23142    723.23142 
Loop time of 75.7022 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.141 ns/day, 21.028 hours/ns, 13.210 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.588     | 74.588     | 74.588     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15087    | 0.15087    | 0.15087    |   0.0 |  0.20
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.86909    | 0.86909    | 0.86909    |   0.0 |  1.15
Other   |            | 0.09456    |            |       |  0.12

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  278922 ave 278922 max 278922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278922
Ave neighs/atom = 34.8653
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 = 293.196610671084, Press = 23.9106844020328
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -41566.398   -41566.398   -41868.363   -41868.363    292.04926    292.04926    160447.37    160447.37    723.23142    723.23142 
    7000   -41561.418   -41561.418   -41866.704   -41866.704    295.26181    295.26181     160457.9     160457.9    756.68774    756.68774 
Loop time of 73.6323 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.173 ns/day, 20.453 hours/ns, 13.581 timesteps/s
36.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.758     | 72.758     | 72.758     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091033   | 0.091033   | 0.091033   |   0.0 |  0.12
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.72912    | 0.72912    | 0.72912    |   0.0 |  0.99
Other   |            | 0.05448    |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  279582 ave 279582 max 279582 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279582
Ave neighs/atom = 34.9477
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 = 292.984503500361, Press = -4.40039088341573
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -41561.418   -41561.418   -41866.704   -41866.704    295.26181    295.26181     160457.9     160457.9    756.68774    756.68774 
    8000   -41569.644   -41569.644   -41870.693   -41870.693    291.16427    291.16427     160676.6     160676.6   -568.55846   -568.55846 
Loop time of 76.1795 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.134 ns/day, 21.161 hours/ns, 13.127 timesteps/s
35.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.221     | 75.221     | 75.221     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091046   | 0.091046   | 0.091046   |   0.0 |  0.12
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.74255    | 0.74255    | 0.74255    |   0.0 |  0.97
Other   |            | 0.1244     |            |       |  0.16

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  279496 ave 279496 max 279496 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279496
Ave neighs/atom = 34.937
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 = 293.095364911403, Press = 3.87526301558788
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -41569.644   -41569.644   -41870.693   -41870.693    291.16427    291.16427     160676.6     160676.6   -568.55846   -568.55846 
    9000   -41563.641   -41563.641   -41866.019   -41866.019    292.44868    292.44868    160519.88    160519.88    411.41583    411.41583 
Loop time of 74.7879 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.155 ns/day, 20.774 hours/ns, 13.371 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.689     | 73.689     | 73.689     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17021    | 0.17021    | 0.17021    |   0.0 |  0.23
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.82448    | 0.82448    | 0.82448    |   0.0 |  1.10
Other   |            | 0.1044     |            |       |  0.14

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  278950 ave 278950 max 278950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278950
Ave neighs/atom = 34.8687
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 = 293.139733091164, Press = 5.31328061435488
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -41563.641   -41563.641   -41866.019   -41866.019    292.44868    292.44868    160519.88    160519.88    411.41583    411.41583 
   10000   -41560.829   -41560.829   -41867.774   -41867.774    296.86625    296.86625     160525.5     160525.5    199.36891    199.36891 
Loop time of 76.7371 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.126 ns/day, 21.316 hours/ns, 13.032 timesteps/s
35.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.94      | 75.94      | 75.94      |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090298   | 0.090298   | 0.090298   |   0.0 |  0.12
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.67268    | 0.67268    | 0.67268    |   0.0 |  0.88
Other   |            | 0.03423    |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  279244 ave 279244 max 279244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279244
Ave neighs/atom = 34.9055
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 = 293.08832858587, Press = 2.84877219878362
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -41560.829   -41560.829   -41867.774   -41867.774    296.86625    296.86625     160525.5     160525.5    199.36891    199.36891 
   11000   -41568.089   -41568.089    -41871.33    -41871.33    293.28351    293.28351    160444.69    160444.69    679.03348    679.03348 
Loop time of 76.7047 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.126 ns/day, 21.307 hours/ns, 13.037 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.566     | 75.566     | 75.566     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1716     | 0.1716     | 0.1716     |   0.0 |  0.22
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.83249    | 0.83249    | 0.83249    |   0.0 |  1.09
Other   |            | 0.1351     |            |       |  0.18

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  279100 ave 279100 max 279100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279100
Ave neighs/atom = 34.8875
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 = 293.347545603749, Press = -1.5405432639583
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -41568.089   -41568.089    -41871.33    -41871.33    293.28351    293.28351    160444.69    160444.69    679.03348    679.03348 
   12000   -41564.543   -41564.543   -41871.657   -41871.657    297.02898    297.02898    160788.54    160788.54   -1300.8369   -1300.8369 
Loop time of 77.035 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.122 ns/day, 21.399 hours/ns, 12.981 timesteps/s
35.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.092     | 76.092     | 76.092     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22917    | 0.22917    | 0.22917    |   0.0 |  0.30
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.6791     | 0.6791     | 0.6791     |   0.0 |  0.88
Other   |            | 0.03493    |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  279312 ave 279312 max 279312 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279312
Ave neighs/atom = 34.914
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 = 293.374536323263, Press = -2.93895598188317
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -41564.543   -41564.543   -41871.657   -41871.657    297.02898    297.02898    160788.54    160788.54   -1300.8369   -1300.8369 
   13000   -41575.943   -41575.943   -41872.619   -41872.619    286.93364    286.93364    160682.52    160682.52   -600.19443   -600.19443 
Loop time of 73.5323 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.175 ns/day, 20.426 hours/ns, 13.599 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.371     | 72.371     | 72.371     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13066    | 0.13066    | 0.13066    |   0.0 |  0.18
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.87632    | 0.87632    | 0.87632    |   0.0 |  1.19
Other   |            | 0.1547     |            |       |  0.21

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  278818 ave 278818 max 278818 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278818
Ave neighs/atom = 34.8522
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 = 293.281717403503, Press = 3.1193377624844
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -41575.943   -41575.943   -41872.619   -41872.619    286.93364    286.93364    160682.52    160682.52   -600.19443   -600.19443 
   14000   -41565.046   -41565.046   -41870.234   -41870.234    295.16628    295.16628    160467.75    160467.75    576.50191    576.50191 
Loop time of 70.6494 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.223 ns/day, 19.625 hours/ns, 14.154 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.564     | 69.564     | 69.564     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070107   | 0.070107   | 0.070107   |   0.0 |  0.10
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.89139    | 0.89139    | 0.89139    |   0.0 |  1.26
Other   |            | 0.1241     |            |       |  0.18

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  279102 ave 279102 max 279102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279102
Ave neighs/atom = 34.8877
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 = 293.168389162024, Press = 1.77962328951124
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -41565.046   -41565.046   -41870.234   -41870.234    295.16628    295.16628    160467.75    160467.75    576.50191    576.50191 
   15000   -41571.147   -41571.147   -41872.691   -41872.691    291.64245    291.64245    160547.25    160547.25    57.404286    57.404286 
Loop time of 67.1665 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.286 ns/day, 18.657 hours/ns, 14.888 timesteps/s
40.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.055     | 66.055     | 66.055     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19109    | 0.19109    | 0.19109    |   0.0 |  0.28
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.80844    | 0.80844    | 0.80844    |   0.0 |  1.20
Other   |            | 0.1116     |            |       |  0.17

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  279502 ave 279502 max 279502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279502
Ave neighs/atom = 34.9378
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 = 293.020756462882, Press = -0.787412834289805
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -41571.147   -41571.147   -41872.691   -41872.691    291.64245    291.64245    160547.25    160547.25    57.404286    57.404286 
   16000   -41569.754   -41569.754   -41873.583   -41873.583    293.85276    293.85276    160611.45    160611.45     -240.086     -240.086 
Loop time of 68.1878 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.267 ns/day, 18.941 hours/ns, 14.665 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.351     | 67.351     | 67.351     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11093    | 0.11093    | 0.11093    |   0.0 |  0.16
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.65102    | 0.65102    | 0.65102    |   0.0 |  0.95
Other   |            | 0.07517    |            |       |  0.11

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6723 ave 6723 max 6723 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:  279494 ave 279494 max 279494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279494
Ave neighs/atom = 34.9368
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
160572.241529497

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0