# 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 5.7913857132196505*${_u_distance}
variable latticeconst_converted equal 5.7913857132196505*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  5.79138571321965
Lattice spacing in x,y,z = 5.79139 5.79139 5.79139
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (57.9139 57.9139 57.9139)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.00068593 secs

variable mass_converted equal 85.4678*${_u_mass}
variable mass_converted equal 85.4678*1

kim_interactions Rb
#=== BEGIN kim_interactions ==================================
pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Rb__MO_754498969542_004
pair_coeff * * Rb 
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 85.4678

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 194243.936722195    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 194243.936722195/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 194243.936722195/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 194243.936722195/(1*1*${_u_distance})
variable      V0_metal equal 194243.936722195/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 194243.936722195*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 194243.936722195 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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 = 21.5283
  ghost atom cutoff = 21.5283
  binsize = 10.7642, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 21.5283
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.659 | 6.659 | 6.659 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -1497.9773   -1497.9773    -1563.389    -1563.389       253.15       253.15    194243.94    194243.94    359.68842    359.68842 
    1000   -1414.0099   -1414.0099   -1481.0999   -1481.0999    259.64552    259.64552    206749.12    206749.12   -9.8475135   -9.8475135 
Loop time of 46.3047 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.866 ns/day, 12.862 hours/ns, 21.596 timesteps/s
64.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.689     | 45.689     | 45.689     |   0.0 | 98.67
Neigh   | 0.30946    | 0.30946    | 0.30946    |   0.0 |  0.67
Comm    | 0.11433    | 0.11433    | 0.11433    |   0.0 |  0.25
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.16047    | 0.16047    | 0.16047    |   0.0 |  0.35
Other   |            | 0.03107    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8645 ave 8645 max 8645 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:  797492 ave 797492 max 797492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 797492
Ave neighs/atom = 398.746
Neighbor list builds = 7
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) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -1414.0099   -1414.0099   -1481.0999   -1481.0999    259.64552    259.64552    206749.12    206749.12   -9.8475135   -9.8475135 
    2000   -1428.0223   -1428.0223   -1494.8278   -1494.8278    258.54389    258.54389    205809.79    205809.79   -31.617093   -31.617093 
Loop time of 37.7113 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.291 ns/day, 10.475 hours/ns, 26.517 timesteps/s
77.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.179     | 37.179     | 37.179     |   0.0 | 98.59
Neigh   | 0.23609    | 0.23609    | 0.23609    |   0.0 |  0.63
Comm    | 0.12585    | 0.12585    | 0.12585    |   0.0 |  0.33
Output  | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 |   0.0 |  0.00
Modify  | 0.137      | 0.137      | 0.137      |   0.0 |  0.36
Other   |            | 0.03284    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8670 ave 8670 max 8670 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:  800662 ave 800662 max 800662 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800662
Ave neighs/atom = 400.331
Neighbor list builds = 6
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) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -1428.0223   -1428.0223   -1494.8278   -1494.8278    258.54389    258.54389    205809.79    205809.79   -31.617093   -31.617093 
    3000   -1428.3587   -1428.3587   -1491.8202   -1491.8202    245.60259    245.60259    206188.37    206188.37   -50.913838   -50.913838 
Loop time of 36.7803 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.349 ns/day, 10.217 hours/ns, 27.188 timesteps/s
78.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.284     | 36.284     | 36.284     |   0.0 | 98.65
Neigh   | 0.22698    | 0.22698    | 0.22698    |   0.0 |  0.62
Comm    | 0.084585   | 0.084585   | 0.084585   |   0.0 |  0.23
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.16652    | 0.16652    | 0.16652    |   0.0 |  0.45
Other   |            | 0.01801    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8663 ave 8663 max 8663 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:  802850 ave 802850 max 802850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 802850
Ave neighs/atom = 401.425
Neighbor list builds = 6
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) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -1428.3587   -1428.3587   -1491.8202   -1491.8202    245.60259    245.60259    206188.37    206188.37   -50.913838   -50.913838 
    4000   -1426.4452   -1426.4452   -1490.7312   -1490.7312    248.79318    248.79318    205273.72    205273.72    26.356279    26.356279 
Loop time of 36.1886 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.387 ns/day, 10.052 hours/ns, 27.633 timesteps/s
79.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.638     | 35.638     | 35.638     |   0.0 | 98.48
Neigh   | 0.27091    | 0.27091    | 0.27091    |   0.0 |  0.75
Comm    | 0.097852   | 0.097852   | 0.097852   |   0.0 |  0.27
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.16429    | 0.16429    | 0.16429    |   0.0 |  0.45
Other   |            | 0.01774    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8648 ave 8648 max 8648 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:  802762 ave 802762 max 802762 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 802762
Ave neighs/atom = 401.381
Neighbor list builds = 6
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) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -1426.4452   -1426.4452   -1490.7312   -1490.7312    248.79318    248.79318    205273.72    205273.72    26.356279    26.356279 
    5000   -1424.4695   -1424.4695   -1491.9114   -1491.9114    261.00736    261.00736    205395.68    205395.68    20.754797    20.754797 
Loop time of 38.0502 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.271 ns/day, 10.569 hours/ns, 26.281 timesteps/s
75.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.587     | 37.587     | 37.587     |   0.0 | 98.78
Neigh   | 0.20976    | 0.20976    | 0.20976    |   0.0 |  0.55
Comm    | 0.10455    | 0.10455    | 0.10455    |   0.0 |  0.27
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.13084    | 0.13084    | 0.13084    |   0.0 |  0.34
Other   |            | 0.01763    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8677 ave 8677 max 8677 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:  800338 ave 800338 max 800338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800338
Ave neighs/atom = 400.169
Neighbor list builds = 6
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 = 257.27890751862, Press = 12.6967483439
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -1424.4695   -1424.4695   -1491.9114   -1491.9114    261.00736    261.00736    205395.68    205395.68    20.754797    20.754797 
    6000   -1425.5884   -1425.5884   -1491.4015   -1491.4015    254.70367    254.70367    204746.38    204746.38    66.566672    66.566672 
Loop time of 45.5829 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.895 ns/day, 12.662 hours/ns, 21.938 timesteps/s
64.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.965     | 44.965     | 44.965     |   0.0 | 98.64
Neigh   | 0.26157    | 0.26157    | 0.26157    |   0.0 |  0.57
Comm    | 0.12211    | 0.12211    | 0.12211    |   0.0 |  0.27
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.20623    | 0.20623    | 0.20623    |   0.0 |  0.45
Other   |            | 0.0278     |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8696 ave 8696 max 8696 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:  805182 ave 805182 max 805182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 805182
Ave neighs/atom = 402.591
Neighbor list builds = 7
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 = 254.044432187214, Press = 1.29059036541614
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -1425.5884   -1425.5884   -1491.4015   -1491.4015    254.70367    254.70367    204746.38    204746.38    66.566672    66.566672 
    7000   -1428.0675   -1428.0675   -1493.6508   -1493.6508    253.81435    253.81435    204671.63    204671.63    50.261682    50.261682 
Loop time of 38.2832 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.257 ns/day, 10.634 hours/ns, 26.121 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    | 37.768     | 37.768     | 37.768     |   0.0 | 98.65
Neigh   | 0.25138    | 0.25138    | 0.25138    |   0.0 |  0.66
Comm    | 0.074497   | 0.074497   | 0.074497   |   0.0 |  0.19
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.17164    | 0.17164    | 0.17164    |   0.0 |  0.45
Other   |            | 0.01779    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8705 ave 8705 max 8705 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:  799802 ave 799802 max 799802 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 799802
Ave neighs/atom = 399.901
Neighbor list builds = 6
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 = 253.22509696623, Press = -2.31861063347147
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -1428.0675   -1428.0675   -1493.6508   -1493.6508    253.81435    253.81435    204671.63    204671.63    50.261682    50.261682 
    8000   -1427.1303   -1427.1303   -1491.8306   -1491.8306      250.397      250.397    206056.99    206056.99   -43.681614   -43.681614 
Loop time of 37.6835 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.293 ns/day, 10.468 hours/ns, 26.537 timesteps/s
77.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.11      | 37.11      | 37.11      |   0.0 | 98.48
Neigh   | 0.27507    | 0.27507    | 0.27507    |   0.0 |  0.73
Comm    | 0.12609    | 0.12609    | 0.12609    |   0.0 |  0.33
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.14203    | 0.14203    | 0.14203    |   0.0 |  0.38
Other   |            | 0.03069    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8683 ave 8683 max 8683 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:  798408 ave 798408 max 798408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 798408
Ave neighs/atom = 399.204
Neighbor list builds = 7
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 = 253.150628758323, Press = -1.579708962662
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -1427.1303   -1427.1303   -1491.8306   -1491.8306      250.397      250.397    206056.99    206056.99   -43.681614   -43.681614 
    9000   -1428.1149   -1428.1149   -1493.7342   -1493.7342    253.95345    253.95345    206473.78    206473.78   -82.516418   -82.516418 
Loop time of 47.0985 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.834 ns/day, 13.083 hours/ns, 21.232 timesteps/s
61.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.409     | 46.409     | 46.409     |   0.0 | 98.54
Neigh   | 0.34533    | 0.34533    | 0.34533    |   0.0 |  0.73
Comm    | 0.10524    | 0.10524    | 0.10524    |   0.0 |  0.22
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.2036     | 0.2036     | 0.2036     |   0.0 |  0.43
Other   |            | 0.0356     |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8687 ave 8687 max 8687 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:  795998 ave 795998 max 795998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 795998
Ave neighs/atom = 397.999
Neighbor list builds = 7
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 = 252.980838216196, Press = -0.207934212188254
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -1428.1149   -1428.1149   -1493.7342   -1493.7342    253.95345    253.95345    206473.78    206473.78   -82.516418   -82.516418 
   10000   -1428.9244   -1428.9244    -1493.404    -1493.404    249.54249    249.54249    205834.67    205834.67   -40.689464   -40.689464 
Loop time of 37.1585 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.325 ns/day, 10.322 hours/ns, 26.912 timesteps/s
79.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.635     | 36.635     | 36.635     |   0.0 | 98.59
Neigh   | 0.21452    | 0.21452    | 0.21452    |   0.0 |  0.58
Comm    | 0.10102    | 0.10102    | 0.10102    |   0.0 |  0.27
Output  | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 |   0.0 |  0.00
Modify  | 0.17632    | 0.17632    | 0.17632    |   0.0 |  0.47
Other   |            | 0.03119    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8701 ave 8701 max 8701 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:  798876 ave 798876 max 798876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 798876
Ave neighs/atom = 399.438
Neighbor list builds = 7
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 = 253.125599406284, Press = 0.260115807877841
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -1428.9244   -1428.9244    -1493.404    -1493.404    249.54249    249.54249    205834.67    205834.67   -40.689464   -40.689464 
   11000   -1426.1885   -1426.1885   -1492.3043   -1492.3043    255.87485    255.87485    206097.99    206097.99   -46.343623   -46.343623 
Loop time of 35.4743 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.436 ns/day, 9.854 hours/ns, 28.189 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    | 35.004     | 35.004     | 35.004     |   0.0 | 98.67
Neigh   | 0.23554    | 0.23554    | 0.23554    |   0.0 |  0.66
Comm    | 0.074029   | 0.074029   | 0.074029   |   0.0 |  0.21
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.143      | 0.143      | 0.143      |   0.0 |  0.40
Other   |            | 0.01772    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8683 ave 8683 max 8683 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:  798024 ave 798024 max 798024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 798024
Ave neighs/atom = 399.012
Neighbor list builds = 7
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 = 252.833614547772, Press = 0.148518386314887
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -1426.1885   -1426.1885   -1492.3043   -1492.3043    255.87485    255.87485    206097.99    206097.99   -46.343623   -46.343623 
   12000   -1424.8488   -1424.8488   -1490.8231   -1490.8231    255.32718    255.32718    205914.74    205914.74   -21.176255   -21.176255 
Loop time of 35.3902 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.441 ns/day, 9.831 hours/ns, 28.256 timesteps/s
81.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.836     | 34.836     | 34.836     |   0.0 | 98.43
Neigh   | 0.25868    | 0.25868    | 0.25868    |   0.0 |  0.73
Comm    | 0.086794   | 0.086794   | 0.086794   |   0.0 |  0.25
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.19097    | 0.19097    | 0.19097    |   0.0 |  0.54
Other   |            | 0.01788    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8686 ave 8686 max 8686 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:  801016 ave 801016 max 801016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 801016
Ave neighs/atom = 400.508
Neighbor list builds = 6
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 = 252.844849503159, Press = 0.449241206219857
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -1424.8488   -1424.8488   -1490.8231   -1490.8231    255.32718    255.32718    205914.74    205914.74   -21.176255   -21.176255 
   13000   -1427.1365   -1427.1365    -1492.432    -1492.432     252.7006     252.7006    205518.04    205518.04   -5.3319786   -5.3319786 
Loop time of 39.4369 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.191 ns/day, 10.955 hours/ns, 25.357 timesteps/s
74.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.807     | 38.807     | 38.807     |   0.0 | 98.40
Neigh   | 0.31048    | 0.31048    | 0.31048    |   0.0 |  0.79
Comm    | 0.12204    | 0.12204    | 0.12204    |   0.0 |  0.31
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.17041    | 0.17041    | 0.17041    |   0.0 |  0.43
Other   |            | 0.02724    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8695 ave 8695 max 8695 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:  802722 ave 802722 max 802722 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 802722
Ave neighs/atom = 401.361
Neighbor list builds = 6
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 = 252.967584849601, Press = 0.47364010536385
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -1427.1365   -1427.1365    -1492.432    -1492.432     252.7006     252.7006    205518.04    205518.04   -5.3319786   -5.3319786 
   14000   -1427.0855   -1427.0855   -1491.4603   -1491.4603    249.13709    249.13709    205214.73    205214.73    18.552063    18.552063 
Loop time of 38.6545 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.235 ns/day, 10.737 hours/ns, 25.870 timesteps/s
75.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.129     | 38.129     | 38.129     |   0.0 | 98.64
Neigh   | 0.24708    | 0.24708    | 0.24708    |   0.0 |  0.64
Comm    | 0.091753   | 0.091753   | 0.091753   |   0.0 |  0.24
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.15057    | 0.15057    | 0.15057    |   0.0 |  0.39
Other   |            | 0.03575    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8690 ave 8690 max 8690 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:  803288 ave 803288 max 803288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 803288
Ave neighs/atom = 401.644
Neighbor list builds = 6
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 = 252.936202866327, Press = 0.53223021926533
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -1427.0855   -1427.0855   -1491.4603   -1491.4603    249.13709    249.13709    205214.73    205214.73    18.552063    18.552063 
   15000   -1425.9896   -1425.9896   -1492.4067   -1492.4067    257.04119    257.04119    204712.04    204712.04    62.794274    62.794274 
Loop time of 35.3309 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.445 ns/day, 9.814 hours/ns, 28.304 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    | 34.822     | 34.822     | 34.822     |   0.0 | 98.56
Neigh   | 0.28086    | 0.28086    | 0.28086    |   0.0 |  0.79
Comm    | 0.087451   | 0.087451   | 0.087451   |   0.0 |  0.25
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.12294    | 0.12294    | 0.12294    |   0.0 |  0.35
Other   |            | 0.01787    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8704 ave 8704 max 8704 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:  804182 ave 804182 max 804182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 804182
Ave neighs/atom = 402.091
Neighbor list builds = 7
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
205490.610843942

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0