# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.039798453450203*${_u_distance}
variable latticeconst_converted equal 4.039798453450203*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.0397984534502
Lattice spacing in x,y,z = 4.0398 4.0398 4.0398
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.398 40.398 40.398)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.00105691 secs

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

kim_interactions Al
#=== BEGIN kim_interactions ==================================
pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Al__MO_279544746097_004
pair_coeff * * Al 
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 65929.3958058168    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65929.3958058168/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65929.3958058168/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 65929.3958058168/(1*1*${_u_distance})
variable      V0_metal equal 65929.3958058168/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 65929.3958058168*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 65929.3958058168 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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 = 11.7794
  ghost atom cutoff = 11.7794
  binsize = 5.88971, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 11.7794
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -11401.832   -11401.832   -11553.364   -11553.364       293.15       293.15    65929.396    65929.396     2454.959     2454.959 
    1000   -11239.395   -11239.395   -11397.716   -11397.716    306.28291    306.28291    66710.079    66710.079    298.01112    298.01112 
Loop time of 109.757 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.787 ns/day, 30.488 hours/ns, 9.111 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.94     | 108.94     | 108.94     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15278    | 0.15278    | 0.15278    |   0.0 |  0.14
Output  | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 |   0.0 |  0.00
Modify  | 0.57414    | 0.57414    | 0.57414    |   0.0 |  0.52
Other   |            | 0.08882    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.712e+06 ave 1.712e+06 max 1.712e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1712000
Ave neighs/atom = 428
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) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -11239.395   -11239.395   -11397.716   -11397.716    306.28291    306.28291    66710.079    66710.079    298.01112    298.01112 
    2000   -11249.774   -11249.774   -11397.842   -11397.842    286.44749    286.44749    66761.951    66761.951   -439.89149   -439.89149 
Loop time of 114.6 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.754 ns/day, 31.833 hours/ns, 8.726 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113.72     | 113.72     | 113.72     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25003    | 0.25003    | 0.25003    |   0.0 |  0.22
Output  | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 |   0.0 |  0.00
Modify  | 0.54941    | 0.54941    | 0.54941    |   0.0 |  0.48
Other   |            | 0.08204    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.58623e+06 ave 1.58623e+06 max 1.58623e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1586234
Ave neighs/atom = 396.558
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) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -11249.774   -11249.774   -11397.842   -11397.842    286.44749    286.44749    66761.951    66761.951   -439.89149   -439.89149 
    3000    -11247.59    -11247.59   -11396.334   -11396.334    287.75596    287.75596     66755.38     66755.38   -323.14168   -323.14168 
Loop time of 116.782 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.740 ns/day, 32.440 hours/ns, 8.563 timesteps/s
37.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.84     | 115.84     | 115.84     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19918    | 0.19918    | 0.19918    |   0.0 |  0.17
Output  | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 |   0.0 |  0.00
Modify  | 0.63408    | 0.63408    | 0.63408    |   0.0 |  0.54
Other   |            | 0.1074     |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.58488e+06 ave 1.58488e+06 max 1.58488e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1584878
Ave neighs/atom = 396.219
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) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -11247.59    -11247.59   -11396.334   -11396.334    287.75596    287.75596     66755.38     66755.38   -323.14168   -323.14168 
    4000   -11246.081   -11246.081   -11398.572   -11398.572    295.00285    295.00285    66715.162    66715.162    134.69492    134.69492 
Loop time of 118.335 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.730 ns/day, 32.871 hours/ns, 8.451 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 117.48     | 117.48     | 117.48     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25928    | 0.25928    | 0.25928    |   0.0 |  0.22
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.55065    | 0.55065    | 0.55065    |   0.0 |  0.47
Other   |            | 0.04268    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.58498e+06 ave 1.58498e+06 max 1.58498e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1584982
Ave neighs/atom = 396.245
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) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -11246.081   -11246.081   -11398.572   -11398.572    295.00285    295.00285    66715.162    66715.162    134.69492    134.69492 
    5000   -11248.463   -11248.463   -11398.873   -11398.873    290.97841    290.97841    66658.038    66658.038      703.049      703.049 
Loop time of 114.306 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.756 ns/day, 31.752 hours/ns, 8.748 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113.35     | 113.35     | 113.35     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28376    | 0.28376    | 0.28376    |   0.0 |  0.25
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.57617    | 0.57617    | 0.57617    |   0.0 |  0.50
Other   |            | 0.09898    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.58601e+06 ave 1.58601e+06 max 1.58601e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1586014
Ave neighs/atom = 396.503
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 = 290.933503841952, Press = 112.20010624902
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11248.463   -11248.463   -11398.873   -11398.873    290.97841    290.97841    66658.038    66658.038      703.049      703.049 
    6000   -11245.798   -11245.798   -11396.469   -11396.469    291.48231    291.48231    66688.736    66688.736    473.26332    473.26332 
Loop time of 108.516 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.796 ns/day, 30.143 hours/ns, 9.215 timesteps/s
40.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.52     | 107.52     | 107.52     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26279    | 0.26279    | 0.26279    |   0.0 |  0.24
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.63324    | 0.63324    | 0.63324    |   0.0 |  0.58
Other   |            | 0.09765    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.58772e+06 ave 1.58772e+06 max 1.58772e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1587724
Ave neighs/atom = 396.931
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 = 293.262327696404, Press = -28.0121049050431
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -11245.798   -11245.798   -11396.469   -11396.469    291.48231    291.48231    66688.736    66688.736    473.26332    473.26332 
    7000   -11247.918   -11247.918   -11398.173   -11398.173    290.67883    290.67883    66825.421    66825.421   -1152.7538   -1152.7538 
Loop time of 111.02 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.778 ns/day, 30.839 hours/ns, 9.007 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110.22     | 110.22     | 110.22     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19945    | 0.19945    | 0.19945    |   0.0 |  0.18
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.49244    | 0.49244    | 0.49244    |   0.0 |  0.44
Other   |            | 0.1098     |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.58707e+06 ave 1.58707e+06 max 1.58707e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1587066
Ave neighs/atom = 396.767
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 = 292.965820861694, Press = -11.5748629806302
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -11247.918   -11247.918   -11398.173   -11398.173    290.67883    290.67883    66825.421    66825.421   -1152.7538   -1152.7538 
    8000   -11245.637   -11245.637    -11395.85    -11395.85     290.5972     290.5972    66788.526    66788.526   -642.33054   -642.33054 
Loop time of 113.062 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.764 ns/day, 31.406 hours/ns, 8.845 timesteps/s
39.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 112.23     | 112.23     | 112.23     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23122    | 0.23122    | 0.23122    |   0.0 |  0.20
Output  | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 |   0.0 |  0.00
Modify  | 0.52334    | 0.52334    | 0.52334    |   0.0 |  0.46
Other   |            | 0.07627    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.58252e+06 ave 1.58252e+06 max 1.58252e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1582516
Ave neighs/atom = 395.629
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 = 293.031708198959, Press = 7.93994321609427
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -11245.637   -11245.637    -11395.85    -11395.85     290.5972     290.5972    66788.526    66788.526   -642.33054   -642.33054 
    9000   -11247.351   -11247.351   -11398.418   -11398.418    292.24891    292.24891    66710.385    66710.385    151.85733    151.85733 
Loop time of 115.805 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.746 ns/day, 32.168 hours/ns, 8.635 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.89     | 114.89     | 114.89     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27267    | 0.27267    | 0.27267    |   0.0 |  0.24
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.58167    | 0.58167    | 0.58167    |   0.0 |  0.50
Other   |            | 0.0611     |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.58412e+06 ave 1.58412e+06 max 1.58412e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1584122
Ave neighs/atom = 396.031
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 = 293.094199548898, Press = 5.5625878651561
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -11247.351   -11247.351   -11398.418   -11398.418    292.24891    292.24891    66710.385    66710.385    151.85733    151.85733 
   10000    -11246.97    -11246.97    -11400.61    -11400.61    297.22683    297.22683    66677.333    66677.333    435.93444    435.93444 
Loop time of 106.501 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.811 ns/day, 29.584 hours/ns, 9.390 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.58     | 105.58     | 105.58     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24393    | 0.24393    | 0.24393    |   0.0 |  0.23
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.62307    | 0.62307    | 0.62307    |   0.0 |  0.59
Other   |            | 0.05648    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.58636e+06 ave 1.58636e+06 max 1.58636e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1586360
Ave neighs/atom = 396.59
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 = 293.540761255412, Press = 0.669928616988069
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -11246.97    -11246.97    -11400.61    -11400.61    297.22683    297.22683    66677.333    66677.333    435.93444    435.93444 
   11000   -11245.235   -11245.235     -11398.2     -11398.2    295.92039    295.92039    66724.087    66724.087    23.686391    23.686391 
Loop time of 103.704 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.833 ns/day, 28.807 hours/ns, 9.643 timesteps/s
42.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.83     | 102.83     | 102.83     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1901     | 0.1901     | 0.1901     |   0.0 |  0.18
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.65117    | 0.65117    | 0.65117    |   0.0 |  0.63
Other   |            | 0.02962    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.58765e+06 ave 1.58765e+06 max 1.58765e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1587648
Ave neighs/atom = 396.912
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 = 293.41750401639, Press = -2.92414852081186
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -11245.235   -11245.235     -11398.2     -11398.2    295.92039    295.92039    66724.087    66724.087    23.686391    23.686391 
   12000   -11248.954   -11248.954   -11401.382   -11401.382    294.88182    294.88182    66807.646    66807.646   -1000.2993   -1000.2993 
Loop time of 93.5839 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.923 ns/day, 25.996 hours/ns, 10.686 timesteps/s
47.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 92.723     | 92.723     | 92.723     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25073    | 0.25073    | 0.25073    |   0.0 |  0.27
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.54154    | 0.54154    | 0.54154    |   0.0 |  0.58
Other   |            | 0.06869    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.58581e+06 ave 1.58581e+06 max 1.58581e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1585808
Ave neighs/atom = 396.452
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 = 293.098343541171, Press = -0.649407376740506
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -11248.954   -11248.954   -11401.382   -11401.382    294.88182    294.88182    66807.646    66807.646   -1000.2993   -1000.2993 
   13000    -11249.15    -11249.15   -11400.448   -11400.448    292.69673    292.69673     66788.25     66788.25   -781.32432   -781.32432 
Loop time of 101.786 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.849 ns/day, 28.274 hours/ns, 9.825 timesteps/s
43.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.08     | 101.08     | 101.08     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20056    | 0.20056    | 0.20056    |   0.0 |  0.20
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.45122    | 0.45122    | 0.45122    |   0.0 |  0.44
Other   |            | 0.05266    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.58225e+06 ave 1.58225e+06 max 1.58225e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1582246
Ave neighs/atom = 395.562
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 = 293.150361021891, Press = 5.52412314207522
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -11249.15    -11249.15   -11400.448   -11400.448    292.69673    292.69673     66788.25     66788.25   -781.32432   -781.32432 
   14000   -11244.477   -11244.477   -11399.462   -11399.462    299.82895    299.82895    66591.946    66591.946    1495.6029    1495.6029 
Loop time of 95.3084 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.907 ns/day, 26.475 hours/ns, 10.492 timesteps/s
45.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.596     | 94.596     | 94.596     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13609    | 0.13609    | 0.13609    |   0.0 |  0.14
Output  | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 |   0.0 |  0.00
Modify  | 0.51609    | 0.51609    | 0.51609    |   0.0 |  0.54
Other   |            | 0.06068    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.58355e+06 ave 1.58355e+06 max 1.58355e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1583552
Ave neighs/atom = 395.888
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 = 293.344528664112, Press = 7.11721190527091
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -11244.477   -11244.477   -11399.462   -11399.462    299.82895    299.82895    66591.946    66591.946    1495.6029    1495.6029 
   15000   -11243.836   -11243.836   -11398.115   -11398.115    298.46406    298.46406    66678.061    66678.061    580.85095    580.85095 
Loop time of 99.4874 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.868 ns/day, 27.635 hours/ns, 10.052 timesteps/s
44.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.707     | 98.707     | 98.707     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14409    | 0.14409    | 0.14409    |   0.0 |  0.14
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.57745    | 0.57745    | 0.57745    |   0.0 |  0.58
Other   |            | 0.0588     |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.5902e+06 ave 1.5902e+06 max 1.5902e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1590204
Ave neighs/atom = 397.551
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
66723.8873039507

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0