# 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 3.153576523065567*${_u_distance}
variable latticeconst_converted equal 3.153576523065567*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.15357652306557
Lattice spacing in x,y,z = 3.15358 3.15358 3.15358
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (31.5358 31.5358 31.5358)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000638962 secs

variable mass_converted equal 183.84*${_u_mass}
variable mass_converted equal 183.84*1

kim_interactions W
#=== BEGIN kim_interactions ==================================
pair_style kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_W__MO_646516726498_004
pair_coeff * * W 
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 183.84

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 31362.4600759414    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31362.4600759414/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31362.4600759414/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 31362.4600759414/(1*1*${_u_distance})
variable      V0_metal equal 31362.4600759414/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 31362.4600759414*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 31362.4600759414 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 = 12.0478
  ghost atom cutoff = 12.0478
  binsize = 6.0239, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.0478
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.041 | 7.041 | 7.041 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17577.038   -17577.038   -17647.617   -17647.617       273.15       273.15     31362.46     31362.46    2403.7999    2403.7999 
    1000   -17505.339   -17505.339   -17578.345   -17578.345    282.54082    282.54082     31457.15     31457.15    1661.3227    1661.3227 
Loop time of 39.3257 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.197 ns/day, 10.924 hours/ns, 25.429 timesteps/s
68.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.967     | 38.967     | 38.967     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12419    | 0.12419    | 0.12419    |   0.0 |  0.32
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.21428    | 0.21428    | 0.21428    |   0.0 |  0.54
Other   |            | 0.02071    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  916000 ave 916000 max 916000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 916000
Ave neighs/atom = 458
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) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17505.339   -17505.339   -17578.345   -17578.345    282.54082    282.54082     31457.15     31457.15    1661.3227    1661.3227 
    2000   -17506.827   -17506.827   -17576.981   -17576.981    271.50587    271.50587    31488.717    31488.717   -1710.9638   -1710.9638 
Loop time of 35.2086 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.454 ns/day, 9.780 hours/ns, 28.402 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    | 34.969     | 34.969     | 34.969     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072505   | 0.072505   | 0.072505   |   0.0 |  0.21
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.14243    | 0.14243    | 0.14243    |   0.0 |  0.40
Other   |            | 0.02424    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  945642 ave 945642 max 945642 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 945642
Ave neighs/atom = 472.821
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) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17506.827   -17506.827   -17576.981   -17576.981    271.50587    271.50587    31488.717    31488.717   -1710.9638   -1710.9638 
    3000   -17507.419   -17507.419   -17578.123   -17578.123    273.63165    273.63165    31468.389    31468.389    339.94326    339.94326 
Loop time of 38.6834 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.234 ns/day, 10.745 hours/ns, 25.851 timesteps/s
70.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.409     | 38.409     | 38.409     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076113   | 0.076113   | 0.076113   |   0.0 |  0.20
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.15449    | 0.15449    | 0.15449    |   0.0 |  0.40
Other   |            | 0.04391    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  939298 ave 939298 max 939298 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 939298
Ave neighs/atom = 469.649
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) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17507.419   -17507.419   -17578.123   -17578.123    273.63165    273.63165    31468.389    31468.389    339.94326    339.94326 
    4000   -17504.251   -17504.251   -17575.706   -17575.706    276.53616    276.53616    31488.247    31488.247   -1481.2965   -1481.2965 
Loop time of 37.9299 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.278 ns/day, 10.536 hours/ns, 26.364 timesteps/s
72.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.651     | 37.651     | 37.651     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093738   | 0.093738   | 0.093738   |   0.0 |  0.25
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.1673     | 0.1673     | 0.1673     |   0.0 |  0.44
Other   |            | 0.01792    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  941412 ave 941412 max 941412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941412
Ave neighs/atom = 470.706
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) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17504.251   -17504.251   -17575.706   -17575.706    276.53616    276.53616    31488.247    31488.247   -1481.2965   -1481.2965 
    5000   -17507.942   -17507.942   -17577.825   -17577.825    270.45231    270.45231    31459.725    31459.725    1261.6093    1261.6093 
Loop time of 44.6312 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.936 ns/day, 12.398 hours/ns, 22.406 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    | 44.306     | 44.306     | 44.306     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11092    | 0.11092    | 0.11092    |   0.0 |  0.25
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.18338    | 0.18338    | 0.18338    |   0.0 |  0.41
Other   |            | 0.03095    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  939448 ave 939448 max 939448 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 939448
Ave neighs/atom = 469.724
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 = 270.032615341745, Press = 26.6340151651801
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17507.942   -17507.942   -17577.825   -17577.825    270.45231    270.45231    31459.725    31459.725    1261.6093    1261.6093 
    6000   -17506.296   -17506.296    -17575.58    -17575.58     268.1368     268.1368    31449.058    31449.058    2649.2146    2649.2146 
Loop time of 49.5898 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.742 ns/day, 13.775 hours/ns, 20.165 timesteps/s
55.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.181     | 49.181     | 49.181     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12632    | 0.12632    | 0.12632    |   0.0 |  0.25
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.23322    | 0.23322    | 0.23322    |   0.0 |  0.47
Other   |            | 0.04908    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  942402 ave 942402 max 942402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942402
Ave neighs/atom = 471.201
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 = 273.877070558297, Press = 42.1124947952095
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17506.296   -17506.296    -17575.58    -17575.58     268.1368     268.1368    31449.058    31449.058    2649.2146    2649.2146 
    7000   -17506.389   -17506.389   -17574.508   -17574.508    263.62744    263.62744     31467.18     31467.18    843.81375    843.81375 
Loop time of 35.4078 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.440 ns/day, 9.836 hours/ns, 28.242 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    | 35.18      | 35.18      | 35.18      |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070616   | 0.070616   | 0.070616   |   0.0 |  0.20
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.13899    | 0.13899    | 0.13899    |   0.0 |  0.39
Other   |            | 0.01775    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  943936 ave 943936 max 943936 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943936
Ave neighs/atom = 471.968
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 = 272.445894497428, Press = 48.9324576009859
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17506.389   -17506.389   -17574.508   -17574.508    263.62744    263.62744     31467.18     31467.18    843.81375    843.81375 
    8000   -17508.042   -17508.042   -17577.327   -17577.327    268.13982    268.13982    31497.295    31497.295   -2680.1143   -2680.1143 
Loop time of 35.8042 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.413 ns/day, 9.946 hours/ns, 27.930 timesteps/s
76.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.525     | 35.525     | 35.525     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094823   | 0.094823   | 0.094823   |   0.0 |  0.26
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.16689    | 0.16689    | 0.16689    |   0.0 |  0.47
Other   |            | 0.01759    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  942708 ave 942708 max 942708 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942708
Ave neighs/atom = 471.354
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 = 272.919581039002, Press = 15.0750381482318
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17508.042   -17508.042   -17577.327   -17577.327    268.13982    268.13982    31497.295    31497.295   -2680.1143   -2680.1143 
    9000   -17504.743   -17504.743   -17575.528   -17575.528    273.94562    273.94562    31476.835    31476.835   -176.58841   -176.58841 
Loop time of 38.1618 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.264 ns/day, 10.601 hours/ns, 26.204 timesteps/s
72.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.891     | 37.891     | 37.891     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10689    | 0.10689    | 0.10689    |   0.0 |  0.28
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.13225    | 0.13225    | 0.13225    |   0.0 |  0.35
Other   |            | 0.03131    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  939044 ave 939044 max 939044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 939044
Ave neighs/atom = 469.522
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 = 272.597731779547, Press = 5.8824603702616
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17504.743   -17504.743   -17575.528   -17575.528    273.94562    273.94562    31476.835    31476.835   -176.58841   -176.58841 
   10000   -17508.615   -17508.615   -17579.033   -17579.033    272.52811    272.52811    31467.458    31467.458    265.44476    265.44476 
Loop time of 40.3039 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.144 ns/day, 11.196 hours/ns, 24.811 timesteps/s
68.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.971     | 39.971     | 39.971     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12804    | 0.12804    | 0.12804    |   0.0 |  0.32
Output  | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 |   0.0 |  0.00
Modify  | 0.18735    | 0.18735    | 0.18735    |   0.0 |  0.46
Other   |            | 0.01788    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  941770 ave 941770 max 941770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941770
Ave neighs/atom = 470.885
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 = 272.727202613657, Press = 6.75953628937824
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17508.615   -17508.615   -17579.033   -17579.033    272.52811    272.52811    31467.458    31467.458    265.44476    265.44476 
   11000   -17506.155   -17506.155   -17576.444   -17576.444    272.02755    272.02755    31466.451    31466.451    718.45517    718.45517 
Loop time of 39.0418 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.213 ns/day, 10.845 hours/ns, 25.614 timesteps/s
69.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.745     | 38.745     | 38.745     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070396   | 0.070396   | 0.070396   |   0.0 |  0.18
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.19539    | 0.19539    | 0.19539    |   0.0 |  0.50
Other   |            | 0.03091    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  938958 ave 938958 max 938958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 938958
Ave neighs/atom = 469.479
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 = 272.609808183181, Press = 9.82612022062666
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17506.155   -17506.155   -17576.444   -17576.444    272.02755    272.02755    31466.451    31466.451    718.45517    718.45517 
   12000   -17508.881   -17508.881   -17579.879   -17579.879    274.77273    274.77273    31513.537    31513.537   -4647.9905   -4647.9905 
Loop time of 41.8868 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.063 ns/day, 11.635 hours/ns, 23.874 timesteps/s
66.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.606     | 41.606     | 41.606     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099911   | 0.099911   | 0.099911   |   0.0 |  0.24
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.16267    | 0.16267    | 0.16267    |   0.0 |  0.39
Other   |            | 0.01833    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  941596 ave 941596 max 941596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941596
Ave neighs/atom = 470.798
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.296401215876, Press = 6.48767766111048
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17508.881   -17508.881   -17579.879   -17579.879    274.77273    274.77273    31513.537    31513.537   -4647.9905   -4647.9905 
   13000   -17505.673   -17505.673   -17576.652   -17576.652    274.69616    274.69616    31493.535    31493.535    -2065.575    -2065.575 
Loop time of 36.2604 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.383 ns/day, 10.072 hours/ns, 27.578 timesteps/s
76.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.979     | 35.979     | 35.979     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071074   | 0.071074   | 0.071074   |   0.0 |  0.20
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.17883    | 0.17883    | 0.17883    |   0.0 |  0.49
Other   |            | 0.03132    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  936442 ave 936442 max 936442 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 936442
Ave neighs/atom = 468.221
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 = 272.376702119813, Press = -4.07898582234515
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17505.673   -17505.673   -17576.652   -17576.652    274.69616    274.69616    31493.535    31493.535    -2065.575    -2065.575 
   14000   -17507.467   -17507.467   -17576.207   -17576.207    266.02905    266.02905    31449.917    31449.917    2443.2989    2443.2989 
Loop time of 38.1124 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.267 ns/day, 10.587 hours/ns, 26.238 timesteps/s
71.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.839     | 37.839     | 37.839     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099833   | 0.099833   | 0.099833   |   0.0 |  0.26
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.1558     | 0.1558     | 0.1558     |   0.0 |  0.41
Other   |            | 0.01802    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  941326 ave 941326 max 941326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941326
Ave neighs/atom = 470.663
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 = 272.643230623007, Press = 2.6153396910777
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17507.467   -17507.467   -17576.207   -17576.207    266.02905    266.02905    31449.917    31449.917    2443.2989    2443.2989 
   15000   -17508.664   -17508.664    -17576.66    -17576.66     263.1525     263.1525     31453.01     31453.01    2130.3862    2130.3862 
Loop time of 35.4389 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.438 ns/day, 9.844 hours/ns, 28.218 timesteps/s
77.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.195     | 35.195     | 35.195     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071977   | 0.071977   | 0.071977   |   0.0 |  0.20
Output  | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 |   0.0 |  0.00
Modify  | 0.14581    | 0.14581    | 0.14581    |   0.0 |  0.41
Other   |            | 0.02621    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  939550 ave 939550 max 939550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 939550
Ave neighs/atom = 469.775
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 = 272.769116973481, Press = 7.70627677281639
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17508.664   -17508.664    -17576.66    -17576.66     263.1525     263.1525     31453.01     31453.01    2130.3862    2130.3862 
   16000   -17505.579   -17505.579   -17578.121   -17578.121    280.74614    280.74614    31488.159    31488.159   -1721.2112   -1721.2112 
Loop time of 38.1291 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.266 ns/day, 10.591 hours/ns, 26.227 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    | 37.864     | 37.864     | 37.864     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11549    | 0.11549    | 0.11549    |   0.0 |  0.30
Output  | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 |   0.0 |  0.00
Modify  | 0.13096    | 0.13096    | 0.13096    |   0.0 |  0.34
Other   |            | 0.0186     |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  944334 ave 944334 max 944334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944334
Ave neighs/atom = 472.167
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 = 272.658393294323, Press = 7.10897285231107
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17505.579   -17505.579   -17578.121   -17578.121    280.74614    280.74614    31488.159    31488.159   -1721.2112   -1721.2112 
   17000    -17507.27    -17507.27   -17577.573   -17577.573    272.08249    272.08249    31482.758    31482.758   -1139.2807   -1139.2807 
Loop time of 36.5711 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.363 ns/day, 10.159 hours/ns, 27.344 timesteps/s
75.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.299     | 36.299     | 36.299     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084589   | 0.084589   | 0.084589   |   0.0 |  0.23
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.16935    | 0.16935    | 0.16935    |   0.0 |  0.46
Other   |            | 0.01791    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  937574 ave 937574 max 937574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 937574
Ave neighs/atom = 468.787
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 = 272.539515457493, Press = 2.49437857036953
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -17507.27    -17507.27   -17577.573   -17577.573    272.08249    272.08249    31482.758    31482.758   -1139.2807   -1139.2807 
   18000   -17506.151   -17506.151   -17575.179   -17575.179    267.14627    267.14627    31474.088    31474.088    16.080585    16.080585 
Loop time of 36.8748 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.343 ns/day, 10.243 hours/ns, 27.119 timesteps/s
75.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.606     | 36.606     | 36.606     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084285   | 0.084285   | 0.084285   |   0.0 |  0.23
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.15307    | 0.15307    | 0.15307    |   0.0 |  0.42
Other   |            | 0.03107    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  940692 ave 940692 max 940692 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 940692
Ave neighs/atom = 470.346
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 = 272.667132840958, Press = 2.35424857551896
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17506.151   -17506.151   -17575.179   -17575.179    267.14627    267.14627    31474.088    31474.088    16.080585    16.080585 
   19000   -17507.184   -17507.184    -17576.63    -17576.63    268.76233    268.76233    31467.043    31467.043     654.0762     654.0762 
Loop time of 39.605 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.182 ns/day, 11.001 hours/ns, 25.249 timesteps/s
70.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.346     | 39.346     | 39.346     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085778   | 0.085778   | 0.085778   |   0.0 |  0.22
Output  | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 |   0.0 |  0.00
Modify  | 0.14984    | 0.14984    | 0.14984    |   0.0 |  0.38
Other   |            | 0.02333    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  938960 ave 938960 max 938960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 938960
Ave neighs/atom = 469.48
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 = 272.664034453868, Press = 2.42182439307059
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17507.184   -17507.184    -17576.63    -17576.63    268.76233    268.76233    31467.043    31467.043     654.0762     654.0762 
   20000   -17507.498   -17507.498   -17578.674   -17578.674    275.46022    275.46022    31464.295    31464.295    706.35971    706.35971 
Loop time of 50.7228 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.703 ns/day, 14.090 hours/ns, 19.715 timesteps/s
54.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.344     | 50.344     | 50.344     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17853    | 0.17853    | 0.17853    |   0.0 |  0.35
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.16474    | 0.16474    | 0.16474    |   0.0 |  0.32
Other   |            | 0.03599    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  942896 ave 942896 max 942896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942896
Ave neighs/atom = 471.448
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 = 272.715935595495, Press = 3.44457738779951
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17507.498   -17507.498   -17578.674   -17578.674    275.46022    275.46022    31464.295    31464.295    706.35971    706.35971 
   21000   -17504.284   -17504.284   -17575.488   -17575.488    275.56767    275.56767    31483.944    31483.944   -1028.6317   -1028.6317 
Loop time of 54.129 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.596 ns/day, 15.036 hours/ns, 18.474 timesteps/s
51.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.698     | 53.698     | 53.698     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14406    | 0.14406    | 0.14406    |   0.0 |  0.27
Output  | 4.077e-05  | 4.077e-05  | 4.077e-05  |   0.0 |  0.00
Modify  | 0.21489    | 0.21489    | 0.21489    |   0.0 |  0.40
Other   |            | 0.07217    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  940148 ave 940148 max 940148 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 940148
Ave neighs/atom = 470.074
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 = 272.729559226921, Press = 3.80858723947599
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17504.284   -17504.284   -17575.488   -17575.488    275.56767    275.56767    31483.944    31483.944   -1028.6317   -1028.6317 
   22000   -17506.461   -17506.461    -17576.83    -17576.83    272.33595    272.33595    31491.934    31491.934   -2063.3549   -2063.3549 
Loop time of 50.4496 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.713 ns/day, 14.014 hours/ns, 19.822 timesteps/s
55.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.971     | 49.971     | 49.971     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18159    | 0.18159    | 0.18159    |   0.0 |  0.36
Output  | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 |   0.0 |  0.00
Modify  | 0.27888    | 0.27888    | 0.27888    |   0.0 |  0.55
Other   |            | 0.01844    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  937762 ave 937762 max 937762 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 937762
Ave neighs/atom = 468.881
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 = 272.83191412849, Press = 1.78930560947662
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17506.461   -17506.461    -17576.83    -17576.83    272.33595    272.33595    31491.934    31491.934   -2063.3549   -2063.3549 
   23000   -17506.816   -17506.816   -17577.146   -17577.146    272.18575    272.18575    31462.977    31462.977    1032.9381    1032.9381 
Loop time of 44.3813 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.947 ns/day, 12.328 hours/ns, 22.532 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    | 44.034     | 44.034     | 44.034     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12898    | 0.12898    | 0.12898    |   0.0 |  0.29
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.18899    | 0.18899    | 0.18899    |   0.0 |  0.43
Other   |            | 0.029      |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  938762 ave 938762 max 938762 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 938762
Ave neighs/atom = 469.381
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
31473.0049487333

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0