# 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 4.149889349937439*${_u_distance}
variable latticeconst_converted equal 4.149889349937439*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.14988934993744
Lattice spacing in x,y,z = 4.1498893 4.1498893 4.1498893
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (41.498893 41.498893 41.498893)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.001 seconds

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

kim_interactions Au
#=== BEGIN kim_interactions ==================================
variable kim_periodic equal 1
pair_style adp
pair_coeff * * /tmp/kim-shared-library-parameter-file-directory-XXXXXXf91UFM/Si_Au_Al.adp.txt Au
#=== END kim_interactions ====================================


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 71467.6581403221    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 71467.6581403221/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 71467.6581403221/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 71467.6581403221/(1*1*${_u_distance})
variable      V0_metal equal 71467.6581403221/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 71467.6581403221*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 71467.6581403221 Angstroms^3

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

variable temp_converted equal 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 333.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.1961461
  ghost atom cutoff = 8.1961461
  binsize = 4.0980731, 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) = 6.859 | 6.859 | 6.859 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -15272.691   -15272.691     -15444.9     -15444.9       333.15       333.15    71467.658    71467.658    2573.7683    2573.7683 
    1000   -15096.265   -15096.265   -15274.445   -15274.445    344.70297    344.70297     72847.35     72847.35   -600.51657   -600.51657 
Loop time of 19.7592 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.373 ns/day, 5.489 hours/ns, 50.609 timesteps/s
80.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.467     | 19.467     | 19.467     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061628   | 0.061628   | 0.061628   |   0.0 |  0.31
Output  | 6.1e-05    | 6.1e-05    | 6.1e-05    |   0.0 |  0.00
Modify  | 0.2104     | 0.2104     | 0.2104     |   0.0 |  1.06
Other   |            | 0.02036    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        268000.0 ave      268000 max      268000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 268000
Ave neighs/atom = 67.000000
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) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -15096.265   -15096.265   -15274.445   -15274.445    344.70297    344.70297     72847.35     72847.35   -600.51657   -600.51657 
    2000   -15116.933   -15116.933   -15282.837   -15282.837    320.95405    320.95405    72725.287    72725.287    583.23696    583.23696 
Loop time of 20.9446 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.125 ns/day, 5.818 hours/ns, 47.745 timesteps/s
83.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.711     | 20.711     | 20.711     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04134    | 0.04134    | 0.04134    |   0.0 |  0.20
Output  | 5.15e-05   | 5.15e-05   | 5.15e-05   |   0.0 |  0.00
Modify  | 0.17096    | 0.17096    | 0.17096    |   0.0 |  0.82
Other   |            | 0.02111    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6025.00 ave        6025 max        6025 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269228.0 ave      269228 max      269228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269228
Ave neighs/atom = 67.307000
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) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -15116.933   -15116.933   -15282.837   -15282.837    320.95405    320.95405    72725.287    72725.287    583.23696    583.23696 
    3000   -15108.949   -15108.949   -15280.715   -15280.715    332.29235    332.29235    72784.706    72784.706   -191.92948   -191.92948 
Loop time of 20.3727 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.241 ns/day, 5.659 hours/ns, 49.085 timesteps/s
87.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.108     | 20.108     | 20.108     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04199    | 0.04199    | 0.04199    |   0.0 |  0.21
Output  | 7.19e-05   | 7.19e-05   | 7.19e-05   |   0.0 |  0.00
Modify  | 0.2013     | 0.2013     | 0.2013     |   0.0 |  0.99
Other   |            | 0.02086    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6057.00 ave        6057 max        6057 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269393.0 ave      269393 max      269393 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269393
Ave neighs/atom = 67.348250
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) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -15108.949   -15108.949   -15280.715   -15280.715    332.29235    332.29235    72784.706    72784.706   -191.92948   -191.92948 
    4000   -15105.145   -15105.145   -15278.578   -15278.578    335.51953    335.51953    72788.637    72788.637    4.0684447    4.0684447 
Loop time of 19.3717 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.460 ns/day, 5.381 hours/ns, 51.622 timesteps/s
89.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.139     | 19.139     | 19.139     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041611   | 0.041611   | 0.041611   |   0.0 |  0.21
Output  | 5.59e-05   | 5.59e-05   | 5.59e-05   |   0.0 |  0.00
Modify  | 0.17032    | 0.17032    | 0.17032    |   0.0 |  0.88
Other   |            | 0.02061    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6055.00 ave        6055 max        6055 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269373.0 ave      269373 max      269373 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269373
Ave neighs/atom = 67.343250
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) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -15105.145   -15105.145   -15278.578   -15278.578    335.51953    335.51953    72788.637    72788.637    4.0684447    4.0684447 
    5000   -15108.309   -15108.309   -15281.897   -15281.897    335.81748    335.81748    72758.031    72758.031    234.36356    234.36356 
Loop time of 21.2107 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.073 ns/day, 5.892 hours/ns, 47.146 timesteps/s
82.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.909     | 20.909     | 20.909     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047873   | 0.047873   | 0.047873   |   0.0 |  0.23
Output  | 6.53e-05   | 6.53e-05   | 6.53e-05   |   0.0 |  0.00
Modify  | 0.23268    | 0.23268    | 0.23268    |   0.0 |  1.10
Other   |            | 0.02084    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6062.00 ave        6062 max        6062 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269273.0 ave      269273 max      269273 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269273
Ave neighs/atom = 67.318250
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 = 337.351658922215, Press = -22.1771895341295
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -15108.309   -15108.309   -15281.897   -15281.897    335.81748    335.81748    72758.031    72758.031    234.36356    234.36356 
    6000   -15111.533   -15111.533   -15283.653   -15283.653      332.978      332.978    72750.173    72750.173    220.31258    220.31258 
Loop time of 22.5244 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.836 ns/day, 6.257 hours/ns, 44.396 timesteps/s
79.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.239     | 22.239     | 22.239     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042385   | 0.042385   | 0.042385   |   0.0 |  0.19
Output  | 3.96e-05   | 3.96e-05   | 3.96e-05   |   0.0 |  0.00
Modify  | 0.2213     | 0.2213     | 0.2213     |   0.0 |  0.98
Other   |            | 0.02139    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6024.00 ave        6024 max        6024 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269381.0 ave      269381 max      269381 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269381
Ave neighs/atom = 67.345250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.897602255077, Press = 11.8944777823564
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -15111.533   -15111.533   -15283.653   -15283.653      332.978      332.978    72750.173    72750.173    220.31258    220.31258 
    7000   -15108.025   -15108.025   -15279.861   -15279.861      332.428      332.428    72830.319    72830.319   -1034.5538   -1034.5538 
Loop time of 20.9534 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.123 ns/day, 5.820 hours/ns, 47.725 timesteps/s
83.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.605     | 20.605     | 20.605     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061821   | 0.061821   | 0.061821   |   0.0 |  0.30
Output  | 3.81e-05   | 3.81e-05   | 3.81e-05   |   0.0 |  0.00
Modify  | 0.26657    | 0.26657    | 0.26657    |   0.0 |  1.27
Other   |            | 0.02042    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6050.00 ave        6050 max        6050 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269351.0 ave      269351 max      269351 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269351
Ave neighs/atom = 67.337750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.109002557612, Press = -12.1141752890489
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -15108.025   -15108.025   -15279.861   -15279.861      332.428      332.428    72830.319    72830.319   -1034.5538   -1034.5538 
    8000   -15107.814   -15107.814   -15282.612   -15282.612    338.15756    338.15756    72695.813    72695.813    1485.6933    1485.6933 
Loop time of 22.0584 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.917 ns/day, 6.127 hours/ns, 45.334 timesteps/s
80.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.759     | 21.759     | 21.759     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053402   | 0.053402   | 0.053402   |   0.0 |  0.24
Output  | 3.84e-05   | 3.84e-05   | 3.84e-05   |   0.0 |  0.00
Modify  | 0.22541    | 0.22541    | 0.22541    |   0.0 |  1.02
Other   |            | 0.02094    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6015.00 ave        6015 max        6015 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269267.0 ave      269267 max      269267 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269267
Ave neighs/atom = 67.316750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.969756306467, Press = 1.3442368234342
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -15107.814   -15107.814   -15282.612   -15282.612    338.15756    338.15756    72695.813    72695.813    1485.6933    1485.6933 
    9000   -15110.249   -15110.249   -15282.813   -15282.813     333.8373     333.8373    72672.413    72672.413    1946.6246    1946.6246 
Loop time of 20.8079 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.152 ns/day, 5.780 hours/ns, 48.059 timesteps/s
83.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.566     | 20.566     | 20.566     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041903   | 0.041903   | 0.041903   |   0.0 |  0.20
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.17921    | 0.17921    | 0.17921    |   0.0 |  0.86
Other   |            | 0.02081    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5992.00 ave        5992 max        5992 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269514.0 ave      269514 max      269514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269514
Ave neighs/atom = 67.378500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.936711024241, Press = -4.21664995858093
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -15110.249   -15110.249   -15282.813   -15282.813     333.8373     333.8373    72672.413    72672.413    1946.6246    1946.6246 
   10000   -15106.203   -15106.203   -15280.693   -15280.693    337.56457    337.56457    72715.265    72715.265    1313.0479    1313.0479 
Loop time of 20.0802 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.303 ns/day, 5.578 hours/ns, 49.800 timesteps/s
87.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.767     | 19.767     | 19.767     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075133   | 0.075133   | 0.075133   |   0.0 |  0.37
Output  | 3.71e-05   | 3.71e-05   | 3.71e-05   |   0.0 |  0.00
Modify  | 0.21769    | 0.21769    | 0.21769    |   0.0 |  1.08
Other   |            | 0.02073    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6042.00 ave        6042 max        6042 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269410.0 ave      269410 max      269410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269410
Ave neighs/atom = 67.352500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.959049178209, Press = -3.94184835857379
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -15106.203   -15106.203   -15280.693   -15280.693    337.56457    337.56457    72715.265    72715.265    1313.0479    1313.0479 
   11000   -15110.726   -15110.726   -15281.171   -15281.171    329.73685    329.73685    72676.137    72676.137    2105.6965    2105.6965 
Loop time of 20.0353 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.312 ns/day, 5.565 hours/ns, 49.912 timesteps/s
88.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.684     | 19.684     | 19.684     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041434   | 0.041434   | 0.041434   |   0.0 |  0.21
Output  | 3.29e-05   | 3.29e-05   | 3.29e-05   |   0.0 |  0.00
Modify  | 0.26962    | 0.26962    | 0.26962    |   0.0 |  1.35
Other   |            | 0.04061    |            |       |  0.20

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6056.00 ave        6056 max        6056 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269458.0 ave      269458 max      269458 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269458
Ave neighs/atom = 67.364500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.214761460049, Press = -0.416399278385109
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -15110.726   -15110.726   -15281.171   -15281.171    329.73685    329.73685    72676.137    72676.137    2105.6965    2105.6965 
   12000   -15112.106   -15112.106    -15282.41    -15282.41    329.46358    329.46358    72702.758    72702.758    1324.1068    1324.1068 
Loop time of 21.5277 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.013 ns/day, 5.980 hours/ns, 46.452 timesteps/s
82.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.245     | 21.245     | 21.245     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041944   | 0.041944   | 0.041944   |   0.0 |  0.19
Output  | 3.73e-05   | 3.73e-05   | 3.73e-05   |   0.0 |  0.00
Modify  | 0.22038    | 0.22038    | 0.22038    |   0.0 |  1.02
Other   |            | 0.02065    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6036.00 ave        6036 max        6036 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269451.0 ave      269451 max      269451 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269451
Ave neighs/atom = 67.362750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.292377397923, Press = -3.20287227736531
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -15112.106   -15112.106    -15282.41    -15282.41    329.46358    329.46358    72702.758    72702.758    1324.1068    1324.1068 
   13000   -15108.823   -15108.823   -15282.571   -15282.571    336.12647    336.12647    72724.646    72724.646    872.99988    872.99988 
Loop time of 19.9475 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.331 ns/day, 5.541 hours/ns, 50.132 timesteps/s
88.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.688     | 19.688     | 19.688     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041563   | 0.041563   | 0.041563   |   0.0 |  0.21
Output  | 2.96e-05   | 2.96e-05   | 2.96e-05   |   0.0 |  0.00
Modify  | 0.19668    | 0.19668    | 0.19668    |   0.0 |  0.99
Other   |            | 0.02125    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6033.00 ave        6033 max        6033 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269419.0 ave      269419 max      269419 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269419
Ave neighs/atom = 67.354750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.056952492441, Press = -3.7330351489957
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -15108.823   -15108.823   -15282.571   -15282.571    336.12647    336.12647    72724.646    72724.646    872.99988    872.99988 
   14000   -15105.758   -15105.758    -15277.22    -15277.22    331.70555    331.70555    72886.353    72886.353   -1929.6934   -1929.6934 
Loop time of 20.207 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.276 ns/day, 5.613 hours/ns, 49.488 timesteps/s
86.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.908     | 19.908     | 19.908     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041291   | 0.041291   | 0.041291   |   0.0 |  0.20
Output  | 3.75e-05   | 3.75e-05   | 3.75e-05   |   0.0 |  0.00
Modify  | 0.23735    | 0.23735    | 0.23735    |   0.0 |  1.17
Other   |            | 0.02043    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6005.00 ave        6005 max        6005 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269457.0 ave      269457 max      269457 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269457
Ave neighs/atom = 67.364250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.213550724858, Press = -0.994306527180249
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -15105.758   -15105.758    -15277.22    -15277.22    331.70555    331.70555    72886.353    72886.353   -1929.6934   -1929.6934 
   15000   -15112.757   -15112.757   -15284.749   -15284.749    332.72988    332.72988    72696.718    72696.718    1184.9143    1184.9143 
Loop time of 19.1203 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.519 ns/day, 5.311 hours/ns, 52.300 timesteps/s
90.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.84      | 18.84      | 18.84      |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043784   | 0.043784   | 0.043784   |   0.0 |  0.23
Output  | 3.63e-05   | 3.63e-05   | 3.63e-05   |   0.0 |  0.00
Modify  | 0.21596    | 0.21596    | 0.21596    |   0.0 |  1.13
Other   |            | 0.0206     |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6033.00 ave        6033 max        6033 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269231.0 ave      269231 max      269231 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269231
Ave neighs/atom = 67.307750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.144110443205, Press = -2.48678970981851
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -15112.757   -15112.757   -15284.749   -15284.749    332.72988    332.72988    72696.718    72696.718    1184.9143    1184.9143 
   16000   -15108.885   -15108.885   -15282.105   -15282.105    335.10647    335.10647    72795.011    72795.011   -691.43537   -691.43537 
Loop time of 17.8518 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.840 ns/day, 4.959 hours/ns, 56.017 timesteps/s
97.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.613     | 17.613     | 17.613     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041184   | 0.041184   | 0.041184   |   0.0 |  0.23
Output  | 3.33e-05   | 3.33e-05   | 3.33e-05   |   0.0 |  0.00
Modify  | 0.17734    | 0.17734    | 0.17734    |   0.0 |  0.99
Other   |            | 0.02072    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6011.00 ave        6011 max        6011 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269484.0 ave      269484 max      269484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269484
Ave neighs/atom = 67.371000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
72769.7090530199

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0