# 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 5.177976079285145*${_u_distance}
variable latticeconst_converted equal 5.177976079285145*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.17797607928514
Lattice spacing in x,y,z = 5.17798 5.17798 5.17798
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (51.7798 51.7798 51.7798)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.0107431 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 SW_ZhangXieHu_2014OptimizedSW2_Si__MO_475612090600_004
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 138828.975696945    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 138828.975696945/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 138828.975696945/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 138828.975696945/(1*1*${_u_distance})
variable      V0_metal equal 138828.975696945/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 138828.975696945*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 138828.975696945 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 = 5.59552
  ghost atom cutoff = 5.59552
  binsize = 2.79776, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.59552
      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   -28407.913   -28407.913   -28711.016   -28711.016       293.15       293.15    138828.98    138828.98    2332.0035    2332.0035 
    1000    -28079.21    -28079.21   -28384.467   -28384.467    295.23365    295.23365    139630.86    139630.86   -584.49528   -584.49528 
Loop time of 70.0279 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.234 ns/day, 19.452 hours/ns, 14.280 timesteps/s
52.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.224     | 69.224     | 69.224     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075949   | 0.075949   | 0.075949   |   0.0 |  0.11
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.66947    | 0.66947    | 0.66947    |   0.0 |  0.96
Other   |            | 0.05829    |            |       |  0.08

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) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -28079.21    -28079.21   -28384.467   -28384.467    295.23365    295.23365    139630.86    139630.86   -584.49528   -584.49528 
    2000    -28110.23    -28110.23   -28415.352   -28415.352    295.10285    295.10285    139476.05    139476.05    301.62798    301.62798 
Loop time of 75.2454 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.148 ns/day, 20.901 hours/ns, 13.290 timesteps/s
54.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.374     | 74.374     | 74.374     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15731    | 0.15731    | 0.15731    |   0.0 |  0.21
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.55466    | 0.55466    | 0.55466    |   0.0 |  0.74
Other   |            | 0.1594     |            |       |  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:  294492 ave 294492 max 294492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294492
Ave neighs/atom = 36.8115
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) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -28110.23    -28110.23   -28415.352   -28415.352    295.10285    295.10285    139476.05    139476.05    301.62798    301.62798 
    3000   -28096.018   -28096.018    -28419.17    -28419.17    312.54054    312.54054    139465.07    139465.07    482.59887    482.59887 
Loop time of 68.6379 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.259 ns/day, 19.066 hours/ns, 14.569 timesteps/s
59.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.929     | 67.929     | 67.929     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15645    | 0.15645    | 0.15645    |   0.0 |  0.23
Output  | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 |   0.0 |  0.00
Modify  | 0.47479    | 0.47479    | 0.47479    |   0.0 |  0.69
Other   |            | 0.07783    |            |       |  0.11

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:  293732 ave 293732 max 293732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 293732
Ave neighs/atom = 36.7165
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) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -28096.018   -28096.018    -28419.17    -28419.17    312.54054    312.54054    139465.07    139465.07    482.59887    482.59887 
    4000   -28103.097   -28103.097   -28403.362   -28403.362     290.4055     290.4055    139589.99    139589.99   -536.36984   -536.36984 
Loop time of 66.1854 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.305 ns/day, 18.385 hours/ns, 15.109 timesteps/s
62.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.366     | 65.366     | 65.366     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16547    | 0.16547    | 0.16547    |   0.0 |  0.25
Output  | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 |   0.0 |  0.00
Modify  | 0.53545    | 0.53545    | 0.53545    |   0.0 |  0.81
Other   |            | 0.1184     |            |       |  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:  293638 ave 293638 max 293638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 293638
Ave neighs/atom = 36.7047
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) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -28103.097   -28103.097   -28403.362   -28403.362     290.4055     290.4055    139589.99    139589.99   -536.36984   -536.36984 
    5000   -28103.227   -28103.227   -28406.599   -28406.599    293.41023    293.41023    139439.73    139439.73    527.66396    527.66396 
Loop time of 67.9973 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.271 ns/day, 18.888 hours/ns, 14.706 timesteps/s
60.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.446     | 67.446     | 67.446     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057313   | 0.057313   | 0.057313   |   0.0 |  0.08
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.43586    | 0.43586    | 0.43586    |   0.0 |  0.64
Other   |            | 0.05858    |            |       |  0.09

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:  294068 ave 294068 max 294068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294068
Ave neighs/atom = 36.7585
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 = 294.10695145026, Press = 5.28636131168601
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -28103.227   -28103.227   -28406.599   -28406.599    293.41023    293.41023    139439.73    139439.73    527.66396    527.66396 
    6000   -28098.321   -28098.321   -28394.758   -28394.758    286.70252    286.70252    139583.58    139583.58   -467.84909   -467.84909 
Loop time of 67.3644 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.283 ns/day, 18.712 hours/ns, 14.845 timesteps/s
61.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.658     | 66.658     | 66.658     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096528   | 0.096528   | 0.096528   |   0.0 |  0.14
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.57142    | 0.57142    | 0.57142    |   0.0 |  0.85
Other   |            | 0.03863    |            |       |  0.06

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:  294662 ave 294662 max 294662 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294662
Ave neighs/atom = 36.8327
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 = 292.84996674473, Press = -13.8056258095394
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -28098.321   -28098.321   -28394.758   -28394.758    286.70252    286.70252    139583.58    139583.58   -467.84909   -467.84909 
    7000   -28104.354   -28104.354   -28405.211   -28405.211    290.97707    290.97707    139527.81    139527.81   -120.72345   -120.72345 
Loop time of 72.0554 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.199 ns/day, 20.015 hours/ns, 13.878 timesteps/s
57.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.43      | 71.43      | 71.43      |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095726   | 0.095726   | 0.095726   |   0.0 |  0.13
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.49174    | 0.49174    | 0.49174    |   0.0 |  0.68
Other   |            | 0.03814    |            |       |  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:  294392 ave 294392 max 294392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294392
Ave neighs/atom = 36.799
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 = 293.060328171853, Press = 7.79973901842468
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -28104.354   -28104.354   -28405.211   -28405.211    290.97707    290.97707    139527.81    139527.81   -120.72345   -120.72345 
    8000   -28095.872   -28095.872   -28396.287   -28396.287    290.55107    290.55107    139412.49    139412.49    853.83892    853.83892 
Loop time of 74.2722 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.163 ns/day, 20.631 hours/ns, 13.464 timesteps/s
55.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.607     | 73.607     | 73.607     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11637    | 0.11637    | 0.11637    |   0.0 |  0.16
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.44085    | 0.44085    | 0.44085    |   0.0 |  0.59
Other   |            | 0.1081     |            |       |  0.15

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:  294156 ave 294156 max 294156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294156
Ave neighs/atom = 36.7695
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 = 293.070425970678, Press = -8.11472218885541
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -28095.872   -28095.872   -28396.287   -28396.287    290.55107    290.55107    139412.49    139412.49    853.83892    853.83892 
    9000   -28103.753   -28103.753   -28399.492   -28399.492    286.02745    286.02745    139678.46    139678.46   -1142.8274   -1142.8274 
Loop time of 70.6828 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.222 ns/day, 19.634 hours/ns, 14.148 timesteps/s
57.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.843     | 69.843     | 69.843     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097683   | 0.097683   | 0.097683   |   0.0 |  0.14
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.70331    | 0.70331    | 0.70331    |   0.0 |  1.00
Other   |            | 0.03874    |            |       |  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:  294704 ave 294704 max 294704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294704
Ave neighs/atom = 36.838
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 = 293.064315265708, Press = 1.37346928651942
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -28103.753   -28103.753   -28399.492   -28399.492    286.02745    286.02745    139678.46    139678.46   -1142.8274   -1142.8274 
   10000   -28098.611   -28098.611   -28399.744   -28399.744    291.24439    291.24439    139451.24    139451.24    487.91674    487.91674 
Loop time of 68.3591 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.264 ns/day, 18.989 hours/ns, 14.629 timesteps/s
59.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.781     | 67.781     | 67.781     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076584   | 0.076584   | 0.076584   |   0.0 |  0.11
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.4626     | 0.4626     | 0.4626     |   0.0 |  0.68
Other   |            | 0.03861    |            |       |  0.06

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:  293742 ave 293742 max 293742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 293742
Ave neighs/atom = 36.7178
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 = 293.1454431585, Press = 1.15534090170537
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -28098.611   -28098.611   -28399.744   -28399.744    291.24439    291.24439    139451.24    139451.24    487.91674    487.91674 
   11000   -28097.721   -28097.721   -28394.705   -28394.705    287.23224    287.23224    139572.68    139572.68   -381.14096   -381.14096 
Loop time of 68.1513 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.268 ns/day, 18.931 hours/ns, 14.673 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    | 67.371     | 67.371     | 67.371     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066918   | 0.066918   | 0.066918   |   0.0 |  0.10
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.63419    | 0.63419    | 0.63419    |   0.0 |  0.93
Other   |            | 0.07931    |            |       |  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:  294700 ave 294700 max 294700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294700
Ave neighs/atom = 36.8375
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 = 293.120898298394, Press = -2.11707705901395
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -28097.721   -28097.721   -28394.705   -28394.705    287.23224    287.23224    139572.68    139572.68   -381.14096   -381.14096 
   12000    -28106.88    -28106.88   -28398.331   -28398.331    281.88106    281.88106    139535.85    139535.85   -160.27945   -160.27945 
Loop time of 67.9904 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.271 ns/day, 18.886 hours/ns, 14.708 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    | 67.352     | 67.352     | 67.352     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076559   | 0.076559   | 0.076559   |   0.0 |  0.11
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.48281    | 0.48281    | 0.48281    |   0.0 |  0.71
Other   |            | 0.07928    |            |       |  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:  294732 ave 294732 max 294732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294732
Ave neighs/atom = 36.8415
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 = 293.127353104342, Press = 3.15167013629503
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -28106.88    -28106.88   -28398.331   -28398.331    281.88106    281.88106    139535.85    139535.85   -160.27945   -160.27945 
   13000   -28100.409   -28100.409   -28403.019   -28403.019    292.67346    292.67346    139441.87    139441.87      534.672      534.672 
Loop time of 71.3816 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.210 ns/day, 19.828 hours/ns, 14.009 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    | 70.572     | 70.572     | 70.572     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098219   | 0.098219   | 0.098219   |   0.0 |  0.14
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.63302    | 0.63302    | 0.63302    |   0.0 |  0.89
Other   |            | 0.07811    |            |       |  0.11

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:  294746 ave 294746 max 294746 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294746
Ave neighs/atom = 36.8432
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 = 293.020754092984, Press = -1.89985656788636
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -28100.409   -28100.409   -28403.019   -28403.019    292.67346    292.67346    139441.87    139441.87      534.672      534.672 
   14000   -28102.134   -28102.134   -28402.964   -28402.964     290.9515     290.9515    139686.16    139686.16   -1159.1281   -1159.1281 
Loop time of 70.271 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.230 ns/day, 19.520 hours/ns, 14.231 timesteps/s
58.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.571     | 69.571     | 69.571     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13729    | 0.13729    | 0.13729    |   0.0 |  0.20
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.48347    | 0.48347    | 0.48347    |   0.0 |  0.69
Other   |            | 0.07926    |            |       |  0.11

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:  294646 ave 294646 max 294646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294646
Ave neighs/atom = 36.8308
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 = 292.90767435422, Press = 0.390246813970916
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -28102.134   -28102.134   -28402.964   -28402.964     290.9515     290.9515    139686.16    139686.16   -1159.1281   -1159.1281 
   15000   -28107.561   -28107.561   -28402.598   -28402.598    285.34858    285.34858    139364.73    139364.73    993.17613    993.17613 
Loop time of 68.9683 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.253 ns/day, 19.158 hours/ns, 14.499 timesteps/s
59.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.201     | 68.201     | 68.201     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097831   | 0.097831   | 0.097831   |   0.0 |  0.14
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.61088    | 0.61088    | 0.61088    |   0.0 |  0.89
Other   |            | 0.05904    |            |       |  0.09

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:  293236 ave 293236 max 293236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 293236
Ave neighs/atom = 36.6545
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 = 292.967867308024, Press = 1.91390300047496
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -28107.561   -28107.561   -28402.598   -28402.598    285.34858    285.34858    139364.73    139364.73    993.17613    993.17613 
   16000   -28099.447   -28099.447   -28406.418   -28406.418    296.89089    296.89089     139544.6     139544.6   -155.62921   -155.62921 
Loop time of 71.4252 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.210 ns/day, 19.840 hours/ns, 14.001 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    | 70.789     | 70.789     | 70.789     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096279   | 0.096279   | 0.096279   |   0.0 |  0.13
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.48088    | 0.48088    | 0.48088    |   0.0 |  0.67
Other   |            | 0.05865    |            |       |  0.08

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:  294968 ave 294968 max 294968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294968
Ave neighs/atom = 36.871
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 = 292.845115968886, Press = -1.112426761224
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -28099.447   -28099.447   -28406.418   -28406.418    296.89089    296.89089     139544.6     139544.6   -155.62921   -155.62921 
   17000   -28103.533   -28103.533   -28409.613   -28409.613    296.02952    296.02952    139508.26    139508.26    86.600895    86.600895 
Loop time of 71.1284 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.215 ns/day, 19.758 hours/ns, 14.059 timesteps/s
57.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.479     | 70.479     | 70.479     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076732   | 0.076732   | 0.076732   |   0.0 |  0.11
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.53382    | 0.53382    | 0.53382    |   0.0 |  0.75
Other   |            | 0.03859    |            |       |  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:  294154 ave 294154 max 294154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294154
Ave neighs/atom = 36.7692
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 = 292.881285579228, Press = 0.538711846524029
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -28103.533   -28103.533   -28409.613   -28409.613    296.02952    296.02952    139508.26    139508.26    86.600895    86.600895 
   18000   -28095.304   -28095.304   -28403.002   -28403.002    297.59394    297.59394    139480.59    139480.59    341.89115    341.89115 
Loop time of 69.1959 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.249 ns/day, 19.221 hours/ns, 14.452 timesteps/s
59.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.629     | 68.629     | 68.629     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068028   | 0.068028   | 0.068028   |   0.0 |  0.10
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.44115    | 0.44115    | 0.44115    |   0.0 |  0.64
Other   |            | 0.05773    |            |       |  0.08

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:  294010 ave 294010 max 294010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294010
Ave neighs/atom = 36.7512
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
139518.253924458

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0