# 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 = 0.000530005 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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   -1482.4738   -1482.4738    -1563.389    -1563.389       313.15       313.15    194243.94    194243.94    444.93959    444.93959 
    1000   -1375.9459   -1375.9459    -1459.276    -1459.276    322.49619    322.49619    211129.54    211129.54   -94.679243   -94.679243 
Loop time of 36.9463 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.339 ns/day, 10.263 hours/ns, 27.066 timesteps/s
80.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.312     | 36.312     | 36.312     |   0.0 | 98.28
Neigh   | 0.37569    | 0.37569    | 0.37569    |   0.0 |  1.02
Comm    | 0.10205    | 0.10205    | 0.10205    |   0.0 |  0.28
Output  | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 |   0.0 |  0.00
Modify  | 0.13884    | 0.13884    | 0.13884    |   0.0 |  0.38
Other   |            | 0.01775    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8531 ave 8531 max 8531 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:  780258 ave 780258 max 780258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 780258
Ave neighs/atom = 390.129
Neighbor list builds = 8
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   -1375.9459   -1375.9459    -1459.276    -1459.276    322.49619    322.49619    211129.54    211129.54   -94.679243   -94.679243 
    2000   -1385.5489   -1385.5489   -1468.9242   -1468.9242    322.67107    322.67107    208800.17    208800.17    11.151481    11.151481 
Loop time of 35.8479 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.410 ns/day, 9.958 hours/ns, 27.896 timesteps/s
79.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.376     | 35.376     | 35.376     |   0.0 | 98.68
Neigh   | 0.23939    | 0.23939    | 0.23939    |   0.0 |  0.67
Comm    | 0.073079   | 0.073079   | 0.073079   |   0.0 |  0.20
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.13733    | 0.13733    | 0.13733    |   0.0 |  0.38
Other   |            | 0.02247    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8513 ave 8513 max 8513 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:  791248 ave 791248 max 791248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 791248
Ave neighs/atom = 395.624
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 
    2000   -1385.5489   -1385.5489   -1468.9242   -1468.9242    322.67107    322.67107    208800.17    208800.17    11.151481    11.151481 
    3000   -1393.7861   -1393.7861   -1473.4102   -1473.4102    308.15369    308.15369    207817.76    207817.76    34.136929    34.136929 
Loop time of 47.5201 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.818 ns/day, 13.200 hours/ns, 21.044 timesteps/s
59.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.826     | 46.826     | 46.826     |   0.0 | 98.54
Neigh   | 0.36588    | 0.36588    | 0.36588    |   0.0 |  0.77
Comm    | 0.098288   | 0.098288   | 0.098288   |   0.0 |  0.21
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.21209    | 0.21209    | 0.21209    |   0.0 |  0.45
Other   |            | 0.0174     |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8565 ave 8565 max 8565 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:  791994 ave 791994 max 791994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 791994
Ave neighs/atom = 395.997
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 
    3000   -1393.7861   -1393.7861   -1473.4102   -1473.4102    308.15369    308.15369    207817.76    207817.76    34.136929    34.136929 
    4000   -1392.7456   -1392.7456    -1471.875    -1471.875    306.23909    306.23909    208843.24    208843.24   -34.549006   -34.549006 
Loop time of 36.5845 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.362 ns/day, 10.162 hours/ns, 27.334 timesteps/s
77.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.069     | 36.069     | 36.069     |   0.0 | 98.59
Neigh   | 0.27655    | 0.27655    | 0.27655    |   0.0 |  0.76
Comm    | 0.072308   | 0.072308   | 0.072308   |   0.0 |  0.20
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.1486     | 0.1486     | 0.1486     |   0.0 |  0.41
Other   |            | 0.01762    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8516 ave 8516 max 8516 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:  783996 ave 783996 max 783996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 783996
Ave neighs/atom = 391.998
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 
    4000   -1392.7456   -1392.7456    -1471.875    -1471.875    306.23909    306.23909    208843.24    208843.24   -34.549006   -34.549006 
    5000   -1388.7992   -1388.7992    -1469.675    -1469.675    312.99791    312.99791    209685.87    209685.87   -72.502827   -72.502827 
Loop time of 45.3644 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.905 ns/day, 12.601 hours/ns, 22.044 timesteps/s
63.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.647     | 44.647     | 44.647     |   0.0 | 98.42
Neigh   | 0.40126    | 0.40126    | 0.40126    |   0.0 |  0.88
Comm    | 0.11849    | 0.11849    | 0.11849    |   0.0 |  0.26
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.16212    | 0.16212    | 0.16212    |   0.0 |  0.36
Other   |            | 0.0354     |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8545 ave 8545 max 8545 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:  788822 ave 788822 max 788822 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 788822
Ave neighs/atom = 394.411
Neighbor list builds = 8
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 = 316.425915347149, Press = -28.0311148321442
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   -1388.7992   -1388.7992    -1469.675    -1469.675    312.99791    312.99791    209685.87    209685.87   -72.502827   -72.502827 
    6000   -1388.7935   -1388.7935   -1470.6996   -1470.6996    316.98514    316.98514    208075.58    208075.58    45.729221    45.729221 
Loop time of 37.2708 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.318 ns/day, 10.353 hours/ns, 26.831 timesteps/s
76.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.623     | 36.623     | 36.623     |   0.0 | 98.26
Neigh   | 0.32336    | 0.32336    | 0.32336    |   0.0 |  0.87
Comm    | 0.13402    | 0.13402    | 0.13402    |   0.0 |  0.36
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.16724    | 0.16724    | 0.16724    |   0.0 |  0.45
Other   |            | 0.02291    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8611 ave 8611 max 8611 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:  789728 ave 789728 max 789728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 789728
Ave neighs/atom = 394.864
Neighbor list builds = 8
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 = 312.83375692869, Press = -8.6909449134279
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   -1388.7935   -1388.7935   -1470.6996   -1470.6996    316.98514    316.98514    208075.58    208075.58    45.729221    45.729221 
    7000   -1389.1251   -1389.1251   -1471.2182   -1471.2182    317.70878    317.70878    208129.48    208129.48    33.834909    33.834909 
Loop time of 40.9146 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.112 ns/day, 11.365 hours/ns, 24.441 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    | 40.232     | 40.232     | 40.232     |   0.0 | 98.33
Neigh   | 0.32828    | 0.32828    | 0.32828    |   0.0 |  0.80
Comm    | 0.15836    | 0.15836    | 0.15836    |   0.0 |  0.39
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.17773    | 0.17773    | 0.17773    |   0.0 |  0.43
Other   |            | 0.01768    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8637 ave 8637 max 8637 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:  788616 ave 788616 max 788616 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 788616
Ave neighs/atom = 394.308
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 = 312.433192196573, Press = -4.74936925698153
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   -1389.1251   -1389.1251   -1471.2182   -1471.2182    317.70878    317.70878    208129.48    208129.48    33.834909    33.834909 
    8000   -1390.8189   -1390.8189    -1471.863    -1471.863    313.64877    313.64877    208702.47    208702.47   -16.498727   -16.498727 
Loop time of 40.8705 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.114 ns/day, 11.353 hours/ns, 24.468 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    | 40.325     | 40.325     | 40.325     |   0.0 | 98.66
Neigh   | 0.22922    | 0.22922    | 0.22922    |   0.0 |  0.56
Comm    | 0.11215    | 0.11215    | 0.11215    |   0.0 |  0.27
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.174      | 0.174      | 0.174      |   0.0 |  0.43
Other   |            | 0.03049    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8600 ave 8600 max 8600 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:  787826 ave 787826 max 787826 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 787826
Ave neighs/atom = 393.913
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 = 312.108473274752, Press = -2.70701501115912
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   -1390.8189   -1390.8189    -1471.863    -1471.863    313.64877    313.64877    208702.47    208702.47   -16.498727   -16.498727 
    9000   -1390.7073   -1390.7073   -1472.2084   -1472.2084    315.41745    315.41745    207340.35    207340.35    87.355427    87.355427 
Loop time of 37.4268 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.309 ns/day, 10.396 hours/ns, 26.719 timesteps/s
75.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.856     | 36.856     | 36.856     |   0.0 | 98.47
Neigh   | 0.27784    | 0.27784    | 0.27784    |   0.0 |  0.74
Comm    | 0.10097    | 0.10097    | 0.10097    |   0.0 |  0.27
Output  | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 |   0.0 |  0.00
Modify  | 0.15999    | 0.15999    | 0.15999    |   0.0 |  0.43
Other   |            | 0.03244    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8543 ave 8543 max 8543 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:  793686 ave 793686 max 793686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 793686
Ave neighs/atom = 396.843
Neighbor list builds = 8
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 = 312.051871410077, Press = -2.63857291593418
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   -1390.7073   -1390.7073   -1472.2084   -1472.2084    315.41745    315.41745    207340.35    207340.35    87.355427    87.355427 
   10000   -1389.4651   -1389.4651   -1471.6104   -1471.6104    317.91084    317.91084    209771.83    209771.83   -83.197392   -83.197392 
Loop time of 45.0351 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.919 ns/day, 12.510 hours/ns, 22.205 timesteps/s
63.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.387     | 44.387     | 44.387     |   0.0 | 98.56
Neigh   | 0.36578    | 0.36578    | 0.36578    |   0.0 |  0.81
Comm    | 0.072786   | 0.072786   | 0.072786   |   0.0 |  0.16
Output  | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 |   0.0 |  0.00
Modify  | 0.17907    | 0.17907    | 0.17907    |   0.0 |  0.40
Other   |            | 0.03056    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8544 ave 8544 max 8544 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:  782782 ave 782782 max 782782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 782782
Ave neighs/atom = 391.391
Neighbor list builds = 8
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 = 312.240548281428, Press = -3.00984396085298
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   -1389.4651   -1389.4651   -1471.6104   -1471.6104    317.91084    317.91084    209771.83    209771.83   -83.197392   -83.197392 
   11000   -1391.1628   -1391.1628   -1468.9711   -1468.9711    301.12615    301.12615    209465.86    209465.86   -69.310266   -69.310266 
Loop time of 38.532 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.242 ns/day, 10.703 hours/ns, 25.952 timesteps/s
73.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.947     | 37.947     | 37.947     |   0.0 | 98.48
Neigh   | 0.30941    | 0.30941    | 0.30941    |   0.0 |  0.80
Comm    | 0.090544   | 0.090544   | 0.090544   |   0.0 |  0.23
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.14993    | 0.14993    | 0.14993    |   0.0 |  0.39
Other   |            | 0.0354     |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8583 ave 8583 max 8583 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:  788806 ave 788806 max 788806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 788806
Ave neighs/atom = 394.403
Neighbor list builds = 8
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 = 312.542478109069, Press = 0.010993358196815
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   -1391.1628   -1391.1628   -1468.9711   -1468.9711    301.12615    301.12615    209465.86    209465.86   -69.310266   -69.310266 
   12000   -1397.2746   -1397.2746   -1476.0492   -1476.0492     304.8661     304.8661    207027.77    207027.77     59.82256     59.82256 
Loop time of 37.3282 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.315 ns/day, 10.369 hours/ns, 26.789 timesteps/s
78.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.702     | 36.702     | 36.702     |   0.0 | 98.32
Neigh   | 0.33636    | 0.33636    | 0.33636    |   0.0 |  0.90
Comm    | 0.10301    | 0.10301    | 0.10301    |   0.0 |  0.28
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.15586    | 0.15586    | 0.15586    |   0.0 |  0.42
Other   |            | 0.03091    |            |       |  0.08

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:  792396 ave 792396 max 792396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 792396
Ave neighs/atom = 396.198
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 = 312.443753800879, Press = -1.53633525237287
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   -1397.2746   -1397.2746   -1476.0492   -1476.0492     304.8661     304.8661    207027.77    207027.77     59.82256     59.82256 
   13000   -1387.3083   -1387.3083   -1467.3883   -1467.3883    309.91795    309.91795    209797.48    209797.48   -71.309477   -71.309477 
Loop time of 32.3881 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.668 ns/day, 8.997 hours/ns, 30.876 timesteps/s
86.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.893     | 31.893     | 31.893     |   0.0 | 98.47
Neigh   | 0.22477    | 0.22477    | 0.22477    |   0.0 |  0.69
Comm    | 0.080951   | 0.080951   | 0.080951   |   0.0 |  0.25
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.17208    | 0.17208    | 0.17208    |   0.0 |  0.53
Other   |            | 0.01712    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8556 ave 8556 max 8556 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:  785048 ave 785048 max 785048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 785048
Ave neighs/atom = 392.524
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 = 312.678008789691, Press = -1.33406969063941
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   -1387.3083   -1387.3083   -1467.3883   -1467.3883    309.91795    309.91795    209797.48    209797.48   -71.309477   -71.309477 
   14000   -1390.9704   -1390.9704   -1472.5938   -1472.5938    315.89131    315.89131    208135.96    208135.96    21.608912    21.608912 
Loop time of 33.9455 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.545 ns/day, 9.429 hours/ns, 29.459 timesteps/s
85.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.451     | 33.451     | 33.451     |   0.0 | 98.54
Neigh   | 0.23781    | 0.23781    | 0.23781    |   0.0 |  0.70
Comm    | 0.088519   | 0.088519   | 0.088519   |   0.0 |  0.26
Output  | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 |   0.0 |  0.00
Modify  | 0.13694    | 0.13694    | 0.13694    |   0.0 |  0.40
Other   |            | 0.03097    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8576 ave 8576 max 8576 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:  791434 ave 791434 max 791434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 791434
Ave neighs/atom = 395.717
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 = 312.866976121897, Press = -0.586255233109319
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   -1390.9704   -1390.9704   -1472.5938   -1472.5938    315.89131    315.89131    208135.96    208135.96    21.608912    21.608912 
   15000   -1394.2346   -1394.2346    -1475.088    -1475.088    312.91089    312.91089    207451.51    207451.51    54.490141    54.490141 
Loop time of 34.8772 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.477 ns/day, 9.688 hours/ns, 28.672 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    | 34.306     | 34.306     | 34.306     |   0.0 | 98.36
Neigh   | 0.31876    | 0.31876    | 0.31876    |   0.0 |  0.91
Comm    | 0.098567   | 0.098567   | 0.098567   |   0.0 |  0.28
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.12315    | 0.12315    | 0.12315    |   0.0 |  0.35
Other   |            | 0.03052    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8626 ave 8626 max 8626 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:  790488 ave 790488 max 790488 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 790488
Ave neighs/atom = 395.244
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 = 312.943614987585, Press = -1.08230957698686
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 
   15000   -1394.2346   -1394.2346    -1475.088    -1475.088    312.91089    312.91089    207451.51    207451.51    54.490141    54.490141 
   16000   -1387.1961   -1387.1961   -1469.6756   -1469.6756    319.20427    319.20427    209370.98    209370.98   -40.622221   -40.622221 
Loop time of 34.8681 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.478 ns/day, 9.686 hours/ns, 28.680 timesteps/s
83.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.345     | 34.345     | 34.345     |   0.0 | 98.50
Neigh   | 0.24027    | 0.24027    | 0.24027    |   0.0 |  0.69
Comm    | 0.10183    | 0.10183    | 0.10183    |   0.0 |  0.29
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.16288    | 0.16288    | 0.16288    |   0.0 |  0.47
Other   |            | 0.01769    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8554 ave 8554 max 8554 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:  786204 ave 786204 max 786204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 786204
Ave neighs/atom = 393.102
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 = 312.934800761118, Press = -0.8020252706555
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 
   16000   -1387.1961   -1387.1961   -1469.6756   -1469.6756    319.20427    319.20427    209370.98    209370.98   -40.622221   -40.622221 
   17000   -1387.2801   -1387.2801   -1469.3407   -1469.3407    317.58298    317.58298    207038.34    207038.34    130.32547    130.32547 
Loop time of 38.6748 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.234 ns/day, 10.743 hours/ns, 25.857 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    | 37.986     | 37.986     | 37.986     |   0.0 | 98.22
Neigh   | 0.34291    | 0.34291    | 0.34291    |   0.0 |  0.89
Comm    | 0.1262     | 0.1262     | 0.1262     |   0.0 |  0.33
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.17651    | 0.17651    | 0.17651    |   0.0 |  0.46
Other   |            | 0.04348    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8616 ave 8616 max 8616 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:  796308 ave 796308 max 796308 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 796308
Ave neighs/atom = 398.154
Neighbor list builds = 8
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 = 312.942377320135, Press = -0.308411590442412
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 
   17000   -1387.2801   -1387.2801   -1469.3407   -1469.3407    317.58298    317.58298    207038.34    207038.34    130.32547    130.32547 
   18000   -1387.6419   -1387.6419   -1469.7544   -1469.7544    317.78416    317.78416    208974.95    208974.95   -18.722136   -18.722136 
Loop time of 31.7868 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.718 ns/day, 8.830 hours/ns, 31.460 timesteps/s
89.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.25      | 31.25      | 31.25      |   0.0 | 98.31
Neigh   | 0.28533    | 0.28533    | 0.28533    |   0.0 |  0.90
Comm    | 0.097613   | 0.097613   | 0.097613   |   0.0 |  0.31
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.13635    | 0.13635    | 0.13635    |   0.0 |  0.43
Other   |            | 0.01744    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8565 ave 8565 max 8565 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:  784664 ave 784664 max 784664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 784664
Ave neighs/atom = 392.332
Neighbor list builds = 8
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 = 312.948517189153, Press = -1.12828047463698
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 
   18000   -1387.6419   -1387.6419   -1469.7544   -1469.7544    317.78416    317.78416    208974.95    208974.95   -18.722136   -18.722136 
   19000   -1390.7101   -1390.7101   -1473.7855   -1473.7855    321.51011    321.51011    208300.24    208300.24    6.4629607    6.4629607 
Loop time of 31.4217 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.750 ns/day, 8.728 hours/ns, 31.825 timesteps/s
90.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.982     | 30.982     | 30.982     |   0.0 | 98.60
Neigh   | 0.2156     | 0.2156     | 0.2156     |   0.0 |  0.69
Comm    | 0.084074   | 0.084074   | 0.084074   |   0.0 |  0.27
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.12271    | 0.12271    | 0.12271    |   0.0 |  0.39
Other   |            | 0.01747    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8600 ave 8600 max 8600 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:  790878 ave 790878 max 790878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 790878
Ave neighs/atom = 395.439
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 = 312.950052420758, Press = -0.302362733507793
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 
   19000   -1390.7101   -1390.7101   -1473.7855   -1473.7855    321.51011    321.51011    208300.24    208300.24    6.4629607    6.4629607 
   20000   -1390.6022   -1390.6022   -1470.0112   -1470.0112    307.32111    307.32111    208185.95    208185.95    25.743178    25.743178 
Loop time of 33.2332 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.600 ns/day, 9.231 hours/ns, 30.090 timesteps/s
87.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.741     | 32.741     | 32.741     |   0.0 | 98.52
Neigh   | 0.22942    | 0.22942    | 0.22942    |   0.0 |  0.69
Comm    | 0.093998   | 0.093998   | 0.093998   |   0.0 |  0.28
Output  | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 |   0.0 |  0.00
Modify  | 0.14939    | 0.14939    | 0.14939    |   0.0 |  0.45
Other   |            | 0.01945    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8600 ave 8600 max 8600 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:  789564 ave 789564 max 789564 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 789564
Ave neighs/atom = 394.782
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 = 313.091293498902, Press = -0.652445077830823
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 
   20000   -1390.6022   -1390.6022   -1470.0112   -1470.0112    307.32111    307.32111    208185.95    208185.95    25.743178    25.743178 
   21000    -1389.165    -1389.165   -1473.4841   -1473.4841    326.32341    326.32341    208407.38    208407.38    7.6973449    7.6973449 
Loop time of 36.1656 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.389 ns/day, 10.046 hours/ns, 27.651 timesteps/s
80.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.559     | 35.559     | 35.559     |   0.0 | 98.32
Neigh   | 0.32221    | 0.32221    | 0.32221    |   0.0 |  0.89
Comm    | 0.086332   | 0.086332   | 0.086332   |   0.0 |  0.24
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.16276    | 0.16276    | 0.16276    |   0.0 |  0.45
Other   |            | 0.03557    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8604 ave 8604 max 8604 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:  788298 ave 788298 max 788298 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 788298
Ave neighs/atom = 394.149
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 = 313.075912806426, Press = -0.702057458482033
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 
   21000    -1389.165    -1389.165   -1473.4841   -1473.4841    326.32341    326.32341    208407.38    208407.38    7.6973449    7.6973449 
   22000   -1390.1114   -1390.1114   -1469.7441   -1469.7441    308.18657    308.18657    208017.22    208017.22    42.433992    42.433992 
Loop time of 29.3635 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.942 ns/day, 8.157 hours/ns, 34.056 timesteps/s
97.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.942     | 28.942     | 28.942     |   0.0 | 98.57
Neigh   | 0.20628    | 0.20628    | 0.20628    |   0.0 |  0.70
Comm    | 0.073374   | 0.073374   | 0.073374   |   0.0 |  0.25
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.12391    | 0.12391    | 0.12391    |   0.0 |  0.42
Other   |            | 0.01743    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8561 ave 8561 max 8561 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:  790760 ave 790760 max 790760 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 790760
Ave neighs/atom = 395.38
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 = 313.203706454887, Press = -0.642902654970035
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 
   22000   -1390.1114   -1390.1114   -1469.7441   -1469.7441    308.18657    308.18657    208017.22    208017.22    42.433992    42.433992 
   23000   -1390.5271   -1390.5271   -1473.6983   -1473.6983    321.88109    321.88109     208401.3     208401.3    2.6134324    2.6134324 
Loop time of 30.6762 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.817 ns/day, 8.521 hours/ns, 32.599 timesteps/s
93.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.209     | 30.209     | 30.209     |   0.0 | 98.48
Neigh   | 0.23658    | 0.23658    | 0.23658    |   0.0 |  0.77
Comm    | 0.073977   | 0.073977   | 0.073977   |   0.0 |  0.24
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.1383     | 0.1383     | 0.1383     |   0.0 |  0.45
Other   |            | 0.01812    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8590 ave 8590 max 8590 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:  786248 ave 786248 max 786248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 786248
Ave neighs/atom = 393.124
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 = 313.283033587832, Press = -0.825885941667643
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 
   23000   -1390.5271   -1390.5271   -1473.6983   -1473.6983    321.88109    321.88109     208401.3     208401.3    2.6134324    2.6134324 
   24000   -1390.0145   -1390.0145   -1471.7146   -1471.7146    316.18783    316.18783    208511.45    208511.45    9.8749351    9.8749351 
Loop time of 31.232 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.766 ns/day, 8.676 hours/ns, 32.018 timesteps/s
94.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.661     | 30.661     | 30.661     |   0.0 | 98.17
Neigh   | 0.33863    | 0.33863    | 0.33863    |   0.0 |  1.08
Comm    | 0.074729   | 0.074729   | 0.074729   |   0.0 |  0.24
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.13952    | 0.13952    | 0.13952    |   0.0 |  0.45
Other   |            | 0.01817    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8592 ave 8592 max 8592 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:  788572 ave 788572 max 788572 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 788572
Ave neighs/atom = 394.286
Neighbor list builds = 8
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
208518.753253085

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0