# 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 5.334010653197765*${_u_distance}
variable latticeconst_converted equal 5.334010653197765*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  5.33401065319777
Lattice spacing in x,y,z = 5.33401 5.33401 5.33401
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (53.3401 53.3401 53.3401)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.00063014 secs

variable mass_converted equal 39.0983*${_u_mass}
variable mass_converted equal 39.0983*1

kim_interactions K
#=== BEGIN kim_interactions ==================================
pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_K__MO_749732139672_004
pair_coeff * * K 
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 39.0983

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 151761.509005975    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 151761.509005975/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 151761.509005975/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 151761.509005975/(1*1*${_u_distance})
variable      V0_metal equal 151761.509005975/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 151761.509005975*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 151761.509005975 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 19.0102
  ghost atom cutoff = 19.0102
  binsize = 9.5051, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 19.0102
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.896 | 5.896 | 5.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -1599.8224   -1599.8224   -1670.4019   -1670.4019       273.15       273.15    151761.51    151761.51    496.74763    496.74763 
    1000    -1512.303    -1512.303   -1586.5909   -1586.5909    287.50197    287.50197    160200.97    160200.97    77.828727    77.828727 
Loop time of 33.5686 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.574 ns/day, 9.325 hours/ns, 29.790 timesteps/s
74.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.82      | 32.82      | 32.82      |   0.0 | 97.77
Neigh   | 0.36981    | 0.36981    | 0.36981    |   0.0 |  1.10
Comm    | 0.15752    | 0.15752    | 0.15752    |   0.0 |  0.47
Output  | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 |   0.0 |  0.00
Modify  | 0.17818    | 0.17818    | 0.17818    |   0.0 |  0.53
Other   |            | 0.04327    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7820 ave 7820 max 7820 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:  700218 ave 700218 max 700218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 700218
Ave neighs/atom = 350.109
Neighbor list builds = 10
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) = 6.278 | 6.278 | 6.278 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -1512.303    -1512.303   -1586.5909   -1586.5909    287.50197    287.50197    160200.97    160200.97    77.828727    77.828727 
    2000   -1523.2864   -1523.2864   -1591.9761   -1591.9761    265.83631    265.83631    159565.87    159565.87    82.482411    82.482411 
Loop time of 43.2436 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.998 ns/day, 12.012 hours/ns, 23.125 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    | 42.42      | 42.42      | 42.42      |   0.0 | 98.09
Neigh   | 0.50236    | 0.50236    | 0.50236    |   0.0 |  1.16
Comm    | 0.099963   | 0.099963   | 0.099963   |   0.0 |  0.23
Output  | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 |   0.0 |  0.00
Modify  | 0.18657    | 0.18657    | 0.18657    |   0.0 |  0.43
Other   |            | 0.03505    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7843 ave 7843 max 7843 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:  703108 ave 703108 max 703108 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703108
Ave neighs/atom = 351.554
Neighbor list builds = 10
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) = 6.278 | 6.278 | 6.278 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -1523.2864   -1523.2864   -1591.9761   -1591.9761    265.83631    265.83631    159565.87    159565.87    82.482411    82.482411 
    3000   -1523.9968   -1523.9968   -1594.6426   -1594.6426     273.4064     273.4064    159182.89    159182.89    122.35843    122.35843 
Loop time of 33.2383 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.599 ns/day, 9.233 hours/ns, 30.086 timesteps/s
75.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.517     | 32.517     | 32.517     |   0.0 | 97.83
Neigh   | 0.40658    | 0.40658    | 0.40658    |   0.0 |  1.22
Comm    | 0.12054    | 0.12054    | 0.12054    |   0.0 |  0.36
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.15716    | 0.15716    | 0.15716    |   0.0 |  0.47
Other   |            | 0.03686    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7871 ave 7871 max 7871 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:  702550 ave 702550 max 702550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702550
Ave neighs/atom = 351.275
Neighbor list builds = 10
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) = 6.278 | 6.278 | 6.278 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -1523.9968   -1523.9968   -1594.6426   -1594.6426     273.4064     273.4064    159182.89    159182.89    122.35843    122.35843 
    4000   -1522.6137   -1522.6137   -1594.6436   -1594.6436     278.7631     278.7631    159554.97    159554.97    64.165282    64.165282 
Loop time of 35.4608 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.436 ns/day, 9.850 hours/ns, 28.200 timesteps/s
72.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.813     | 34.813     | 34.813     |   0.0 | 98.17
Neigh   | 0.40507    | 0.40507    | 0.40507    |   0.0 |  1.14
Comm    | 0.081901   | 0.081901   | 0.081901   |   0.0 |  0.23
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.14388    | 0.14388    | 0.14388    |   0.0 |  0.41
Other   |            | 0.01687    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7883 ave 7883 max 7883 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:  699770 ave 699770 max 699770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 699770
Ave neighs/atom = 349.885
Neighbor list builds = 10
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) = 6.278 | 6.278 | 6.278 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -1522.6137   -1522.6137   -1594.6436   -1594.6436     278.7631     278.7631    159554.97    159554.97    64.165282    64.165282 
    5000   -1520.7836   -1520.7836   -1592.3627   -1592.3627     277.0183     277.0183    159892.01    159892.01    36.294278    36.294278 
Loop time of 31.8324 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.714 ns/day, 8.842 hours/ns, 31.415 timesteps/s
80.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.216     | 31.216     | 31.216     |   0.0 | 98.06
Neigh   | 0.36728    | 0.36728    | 0.36728    |   0.0 |  1.15
Comm    | 0.068067   | 0.068067   | 0.068067   |   0.0 |  0.21
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.15062    | 0.15062    | 0.15062    |   0.0 |  0.47
Other   |            | 0.03       |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7851 ave 7851 max 7851 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:  700990 ave 700990 max 700990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 700990
Ave neighs/atom = 350.495
Neighbor list builds = 10
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 = 283.389367870877, Press = 64.7136295309918
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -1520.7836   -1520.7836   -1592.3627   -1592.3627     277.0183     277.0183    159892.01    159892.01    36.294278    36.294278 
    6000   -1521.5947   -1521.5947   -1593.6459   -1593.6459    278.84556    278.84556    160020.52    160020.52    12.790266    12.790266 
Loop time of 32.5363 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.655 ns/day, 9.038 hours/ns, 30.735 timesteps/s
76.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.853     | 31.853     | 31.853     |   0.0 | 97.90
Neigh   | 0.41363    | 0.41363    | 0.41363    |   0.0 |  1.27
Comm    | 0.094205   | 0.094205   | 0.094205   |   0.0 |  0.29
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.15867    | 0.15867    | 0.15867    |   0.0 |  0.49
Other   |            | 0.01665    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7836 ave 7836 max 7836 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:  700828 ave 700828 max 700828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 700828
Ave neighs/atom = 350.414
Neighbor list builds = 10
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 = 274.283639562974, Press = 7.4365739219091
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -1521.5947   -1521.5947   -1593.6459   -1593.6459    278.84556    278.84556    160020.52    160020.52    12.790266    12.790266 
    7000    -1526.135    -1526.135   -1597.1652   -1597.1652    274.89439    274.89439    159775.66    159775.66    7.1073978    7.1073978 
Loop time of 33.4708 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.581 ns/day, 9.297 hours/ns, 29.877 timesteps/s
74.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.835     | 32.835     | 32.835     |   0.0 | 98.10
Neigh   | 0.35435    | 0.35435    | 0.35435    |   0.0 |  1.06
Comm    | 0.11655    | 0.11655    | 0.11655    |   0.0 |  0.35
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.14792    | 0.14792    | 0.14792    |   0.0 |  0.44
Other   |            | 0.01679    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7860 ave 7860 max 7860 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:  701408 ave 701408 max 701408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701408
Ave neighs/atom = 350.704
Neighbor list builds = 10
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.10970130475, Press = 4.98505085072478
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -1526.135    -1526.135   -1597.1652   -1597.1652    274.89439    274.89439    159775.66    159775.66    7.1073978    7.1073978 
    8000   -1524.1152   -1524.1152   -1595.2461   -1595.2461    275.28406    275.28406    160001.82    160001.82   -11.490674   -11.490674 
Loop time of 34.636 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.495 ns/day, 9.621 hours/ns, 28.872 timesteps/s
72.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.902     | 33.902     | 33.902     |   0.0 | 97.88
Neigh   | 0.44856    | 0.44856    | 0.44856    |   0.0 |  1.30
Comm    | 0.11942    | 0.11942    | 0.11942    |   0.0 |  0.34
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.14943    | 0.14943    | 0.14943    |   0.0 |  0.43
Other   |            | 0.01679    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7884 ave 7884 max 7884 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:  700428 ave 700428 max 700428 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 700428
Ave neighs/atom = 350.214
Neighbor list builds = 10
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.081978816379, Press = 3.62251925508434
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -1524.1152   -1524.1152   -1595.2461   -1595.2461    275.28406    275.28406    160001.82    160001.82   -11.490674   -11.490674 
    9000   -1524.6786   -1524.6786   -1593.4885   -1593.4885    266.30138    266.30138    159822.16    159822.16    15.683345    15.683345 
Loop time of 32.6022 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.650 ns/day, 9.056 hours/ns, 30.673 timesteps/s
82.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.957     | 31.957     | 31.957     |   0.0 | 98.02
Neigh   | 0.40705    | 0.40705    | 0.40705    |   0.0 |  1.25
Comm    | 0.074833   | 0.074833   | 0.074833   |   0.0 |  0.23
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.14453    | 0.14453    | 0.14453    |   0.0 |  0.44
Other   |            | 0.01846    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7958 ave 7958 max 7958 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:  701642 ave 701642 max 701642 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701642
Ave neighs/atom = 350.821
Neighbor list builds = 10
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.889963547342, Press = 3.49989842037966
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -1524.6786   -1524.6786   -1593.4885   -1593.4885    266.30138    266.30138    159822.16    159822.16    15.683345    15.683345 
   10000   -1519.9022   -1519.9022   -1592.4158   -1592.4158    280.63521    280.63521    160106.73    160106.73    14.102329    14.102329 
Loop time of 32.6585 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.646 ns/day, 9.072 hours/ns, 30.620 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    | 32.072     | 32.072     | 32.072     |   0.0 | 98.20
Neigh   | 0.33136    | 0.33136    | 0.33136    |   0.0 |  1.01
Comm    | 0.076845   | 0.076845   | 0.076845   |   0.0 |  0.24
Output  | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 |   0.0 |  0.00
Modify  | 0.14164    | 0.14164    | 0.14164    |   0.0 |  0.43
Other   |            | 0.03686    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7826 ave 7826 max 7826 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:  701048 ave 701048 max 701048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701048
Ave neighs/atom = 350.524
Neighbor list builds = 10
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.948080105405, Press = 1.26343843276942
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -1519.9022   -1519.9022   -1592.4158   -1592.4158    280.63521    280.63521    160106.73    160106.73    14.102329    14.102329 
   11000   -1524.7513   -1524.7513   -1595.7603   -1595.7603     274.8124     274.8124    159706.26    159706.26    20.281024    20.281024 
Loop time of 32.6757 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.644 ns/day, 9.077 hours/ns, 30.604 timesteps/s
78.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.003     | 32.003     | 32.003     |   0.0 | 97.94
Neigh   | 0.37135    | 0.37135    | 0.37135    |   0.0 |  1.14
Comm    | 0.082461   | 0.082461   | 0.082461   |   0.0 |  0.25
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.20165    | 0.20165    | 0.20165    |   0.0 |  0.62
Other   |            | 0.01711    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7910 ave 7910 max 7910 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:  700790 ave 700790 max 700790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 700790
Ave neighs/atom = 350.395
Neighbor list builds = 10
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.276121344841, Press = 1.37942565780774
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -1524.7513   -1524.7513   -1595.7603   -1595.7603     274.8124     274.8124    159706.26    159706.26    20.281024    20.281024 
   12000   -1521.8676   -1521.8676   -1593.5405   -1593.5405    277.38184    277.38184    160139.01    160139.01   -7.0465502   -7.0465502 
Loop time of 36.1466 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.390 ns/day, 10.041 hours/ns, 27.665 timesteps/s
71.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.374     | 35.374     | 35.374     |   0.0 | 97.86
Neigh   | 0.41557    | 0.41557    | 0.41557    |   0.0 |  1.15
Comm    | 0.12064    | 0.12064    | 0.12064    |   0.0 |  0.33
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.20765    | 0.20765    | 0.20765    |   0.0 |  0.57
Other   |            | 0.02841    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7855 ave 7855 max 7855 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:  698074 ave 698074 max 698074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698074
Ave neighs/atom = 349.037
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.421518111649, Press = 0.0560543579498882
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -1521.8676   -1521.8676   -1593.5405   -1593.5405    277.38184    277.38184    160139.01    160139.01   -7.0465502   -7.0465502 
   13000   -1522.6037   -1522.6037   -1594.7154   -1594.7154     279.0796     279.0796    160060.01    160060.01   -5.9738456   -5.9738456 
Loop time of 33.9854 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.542 ns/day, 9.440 hours/ns, 29.424 timesteps/s
79.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.334     | 33.334     | 33.334     |   0.0 | 98.08
Neigh   | 0.3392     | 0.3392     | 0.3392     |   0.0 |  1.00
Comm    | 0.093403   | 0.093403   | 0.093403   |   0.0 |  0.27
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.18775    | 0.18775    | 0.18775    |   0.0 |  0.55
Other   |            | 0.03109    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7802 ave 7802 max 7802 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:  698240 ave 698240 max 698240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698240
Ave neighs/atom = 349.12
Neighbor list builds = 10
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.33398022395, Press = 0.50880527594667
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -1522.6037   -1522.6037   -1594.7154   -1594.7154     279.0796     279.0796    160060.01    160060.01   -5.9738456   -5.9738456 
   14000   -1522.5257   -1522.5257   -1593.8597   -1593.8597    276.07006    276.07006    159984.52    159984.52    8.8964196    8.8964196 
Loop time of 31.6979 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.726 ns/day, 8.805 hours/ns, 31.548 timesteps/s
79.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.018     | 31.018     | 31.018     |   0.0 | 97.86
Neigh   | 0.40481    | 0.40481    | 0.40481    |   0.0 |  1.28
Comm    | 0.068515   | 0.068515   | 0.068515   |   0.0 |  0.22
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.17611    | 0.17611    | 0.17611    |   0.0 |  0.56
Other   |            | 0.03003    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7860 ave 7860 max 7860 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:  699828 ave 699828 max 699828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 699828
Ave neighs/atom = 349.914
Neighbor list builds = 10
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.187266589444, Press = 0.76700111874805
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -1522.5257   -1522.5257   -1593.8597   -1593.8597    276.07006    276.07006    159984.52    159984.52    8.8964196    8.8964196 
   15000   -1525.8829   -1525.8829    -1594.956    -1594.956    267.31993    267.31993     159357.2     159357.2    76.573853    76.573853 
Loop time of 31.8488 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.713 ns/day, 8.847 hours/ns, 31.398 timesteps/s
80.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.185     | 31.185     | 31.185     |   0.0 | 97.91
Neigh   | 0.37418    | 0.37418    | 0.37418    |   0.0 |  1.17
Comm    | 0.095627   | 0.095627   | 0.095627   |   0.0 |  0.30
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.17715    | 0.17715    | 0.17715    |   0.0 |  0.56
Other   |            | 0.01714    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7959 ave 7959 max 7959 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:  700970 ave 700970 max 700970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 700970
Ave neighs/atom = 350.485
Neighbor list builds = 10
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.281275239621, Press = 0.787186318386569
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -1525.8829   -1525.8829    -1594.956    -1594.956    267.31993    267.31993     159357.2     159357.2    76.573853    76.573853 
   16000   -1524.4485   -1524.4485   -1595.5396   -1595.5396    275.13006    275.13006    159023.16    159023.16    132.73055    132.73055 
Loop time of 32.1374 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.688 ns/day, 8.927 hours/ns, 31.116 timesteps/s
84.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.483     | 31.483     | 31.483     |   0.0 | 97.96
Neigh   | 0.38771    | 0.38771    | 0.38771    |   0.0 |  1.21
Comm    | 0.074403   | 0.074403   | 0.074403   |   0.0 |  0.23
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.17409    | 0.17409    | 0.17409    |   0.0 |  0.54
Other   |            | 0.01847    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7894 ave 7894 max 7894 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:  701578 ave 701578 max 701578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701578
Ave neighs/atom = 350.789
Neighbor list builds = 10
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.225418217413, Press = 0.500101563431218
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -1524.4485   -1524.4485   -1595.5396   -1595.5396    275.13006    275.13006    159023.16    159023.16    132.73055    132.73055 
   17000   -1525.0966   -1525.0966   -1593.3799   -1593.3799    264.26326    264.26326    159374.21    159374.21    78.443786    78.443786 
Loop time of 35.0349 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.466 ns/day, 9.732 hours/ns, 28.543 timesteps/s
77.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.307     | 34.307     | 34.307     |   0.0 | 97.92
Neigh   | 0.44103    | 0.44103    | 0.44103    |   0.0 |  1.26
Comm    | 0.1108     | 0.1108     | 0.1108     |   0.0 |  0.32
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.15712    | 0.15712    | 0.15712    |   0.0 |  0.45
Other   |            | 0.01888    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7911 ave 7911 max 7911 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:  700974 ave 700974 max 700974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 700974
Ave neighs/atom = 350.487
Neighbor list builds = 10
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
160008.755578918

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0