# 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 4.061213478446007*${_u_distance}
variable latticeconst_converted equal 4.061213478446007*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.06121347844601
Lattice spacing in x,y,z = 4.06121 4.06121 4.06121
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.6121 40.6121 40.6121)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.00103998 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_1959LowCutoff_Al__MO_411898953661_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 66983.4414171395    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66983.4414171395/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66983.4414171395/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66983.4414171395/(1*1*${_u_distance})
variable      V0_metal equal 66983.4414171395/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66983.4414171395*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66983.4414171395 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 9.80032
  ghost atom cutoff = 9.80032
  binsize = 4.90016, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9.80032
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -10660.47    -10660.47   -10801.664   -10801.664       273.15       273.15    66983.441    66983.441    2251.4621    2251.4621 
    1000    -10506.71    -10506.71   -10652.854   -10652.854    282.72494    282.72494    67826.429    67826.429    580.25214    580.25214 
Loop time of 33.3333 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.592 ns/day, 9.259 hours/ns, 30.000 timesteps/s
75.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.835     | 32.835     | 32.835     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12862    | 0.12862    | 0.12862    |   0.0 |  0.39
Output  | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 |   0.0 |  0.00
Modify  | 0.31082    | 0.31082    | 0.31082    |   0.0 |  0.93
Other   |            | 0.05864    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  896000 ave 896000 max 896000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 896000
Ave neighs/atom = 224
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -10506.71    -10506.71   -10652.854   -10652.854    282.72494    282.72494    67826.429    67826.429    580.25214    580.25214 
    2000   -10519.038   -10519.038   -10656.213   -10656.213     265.3739     265.3739    67855.209    67855.209    42.009569    42.009569 
Loop time of 32.5389 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.655 ns/day, 9.039 hours/ns, 30.732 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    | 32.09      | 32.09      | 32.09      |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10199    | 0.10199    | 0.10199    |   0.0 |  0.31
Output  | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 |   0.0 |  0.00
Modify  | 0.30722    | 0.30722    | 0.30722    |   0.0 |  0.94
Other   |            | 0.03992    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  898608 ave 898608 max 898608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898608
Ave neighs/atom = 224.652
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -10519.038   -10519.038   -10656.213   -10656.213     265.3739     265.3739    67855.209    67855.209    42.009569    42.009569 
    3000   -10513.327   -10513.327   -10655.955   -10655.955    275.92333    275.92333    67848.729    67848.729    200.03927    200.03927 
Loop time of 33.0336 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.616 ns/day, 9.176 hours/ns, 30.272 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    | 32.581     | 32.581     | 32.581     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083895   | 0.083895   | 0.083895   |   0.0 |  0.25
Output  | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 |   0.0 |  0.00
Modify  | 0.31488    | 0.31488    | 0.31488    |   0.0 |  0.95
Other   |            | 0.05344    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  898812 ave 898812 max 898812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898812
Ave neighs/atom = 224.703
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -10513.327   -10513.327   -10655.955   -10655.955    275.92333    275.92333    67848.729    67848.729    200.03927    200.03927 
    4000   -10514.765   -10514.765   -10654.583   -10654.583    270.48864    270.48864    67826.331    67826.331    452.29076    452.29076 
Loop time of 44.4868 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.942 ns/day, 12.357 hours/ns, 22.479 timesteps/s
55.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.853     | 43.853     | 43.853     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18075    | 0.18075    | 0.18075    |   0.0 |  0.41
Output  | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 |   0.0 |  0.00
Modify  | 0.3901     | 0.3901     | 0.3901     |   0.0 |  0.88
Other   |            | 0.06283    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  898886 ave 898886 max 898886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898886
Ave neighs/atom = 224.721
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -10514.765   -10514.765   -10654.583   -10654.583    270.48864    270.48864    67826.331    67826.331    452.29076    452.29076 
    5000   -10515.487   -10515.487   -10654.468   -10654.468    268.86824    268.86824    67804.089    67804.089    659.86637    659.86637 
Loop time of 35.8236 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.412 ns/day, 9.951 hours/ns, 27.915 timesteps/s
69.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.337     | 35.337     | 35.337     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098119   | 0.098119   | 0.098119   |   0.0 |  0.27
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.36167    | 0.36167    | 0.36167    |   0.0 |  1.01
Other   |            | 0.02727    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  898942 ave 898942 max 898942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898942
Ave neighs/atom = 224.736
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.087574585217, Press = -4.61197496004461
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -10515.487   -10515.487   -10654.468   -10654.468    268.86824    268.86824    67804.089    67804.089    659.86637    659.86637 
    6000    -10514.48    -10514.48   -10655.697   -10655.697    273.19434    273.19434    67795.548    67795.548    693.04854    693.04854 
Loop time of 36.5137 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.366 ns/day, 10.143 hours/ns, 27.387 timesteps/s
68.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.034     | 36.034     | 36.034     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13775    | 0.13775    | 0.13775    |   0.0 |  0.38
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.28854    | 0.28854    | 0.28854    |   0.0 |  0.79
Other   |            | 0.05303    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  899022 ave 899022 max 899022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899022
Ave neighs/atom = 224.756
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.899583074294, Press = -13.8305422932611
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -10514.48    -10514.48   -10655.697   -10655.697    273.19434    273.19434    67795.548    67795.548    693.04854    693.04854 
    7000    -10513.59    -10513.59   -10654.164   -10654.164    271.95025    271.95025    67939.443    67939.443   -670.09802   -670.09802 
Loop time of 39.7069 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.176 ns/day, 11.030 hours/ns, 25.185 timesteps/s
62.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.215     | 39.215     | 39.215     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10628    | 0.10628    | 0.10628    |   0.0 |  0.27
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.30833    | 0.30833    | 0.30833    |   0.0 |  0.78
Other   |            | 0.07736    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  899000 ave 899000 max 899000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899000
Ave neighs/atom = 224.75
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.023656550838, Press = -14.7833188449014
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -10513.59    -10513.59   -10654.164   -10654.164    271.95025    271.95025    67939.443    67939.443   -670.09802   -670.09802 
    8000    -10515.59    -10515.59   -10656.288   -10656.288    272.19002    272.19002     67961.33     67961.33   -1026.3331   -1026.3331 
Loop time of 32.6682 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.645 ns/day, 9.074 hours/ns, 30.611 timesteps/s
77.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.225     | 32.225     | 32.225     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10512    | 0.10512    | 0.10512    |   0.0 |  0.32
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.3104     | 0.3104     | 0.3104     |   0.0 |  0.95
Other   |            | 0.02752    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  898144 ave 898144 max 898144 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898144
Ave neighs/atom = 224.536
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.242665244145, Press = 6.27334514390719
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -10515.59    -10515.59   -10656.288   -10656.288    272.19002    272.19002     67961.33     67961.33   -1026.3331   -1026.3331 
    9000   -10518.147   -10518.147   -10659.317   -10659.317      273.103      273.103    67843.574    67843.574    30.670546    30.670546 
Loop time of 32.4736 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.661 ns/day, 9.020 hours/ns, 30.794 timesteps/s
77.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.936     | 31.936     | 31.936     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10849    | 0.10849    | 0.10849    |   0.0 |  0.33
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.37044    | 0.37044    | 0.37044    |   0.0 |  1.14
Other   |            | 0.05842    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  897852 ave 897852 max 897852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 897852
Ave neighs/atom = 224.463
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.482132046868, Press = 5.06420280047098
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -10518.147   -10518.147   -10659.317   -10659.317      273.103      273.103    67843.574    67843.574    30.670546    30.670546 
   10000   -10512.585   -10512.585   -10654.929   -10654.929    275.37352    275.37352    67851.046    67851.046    176.06329    176.06329 
Loop time of 38.1506 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.265 ns/day, 10.597 hours/ns, 26.212 timesteps/s
65.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.686     | 37.686     | 37.686     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10728    | 0.10728    | 0.10728    |   0.0 |  0.28
Output  | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 |   0.0 |  0.00
Modify  | 0.31247    | 0.31247    | 0.31247    |   0.0 |  0.82
Other   |            | 0.04524    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  898706 ave 898706 max 898706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898706
Ave neighs/atom = 224.677
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.218018551673, Press = 1.39435553393356
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -10512.585   -10512.585   -10654.929   -10654.929    275.37352    275.37352    67851.046    67851.046    176.06329    176.06329 
   11000    -10514.76    -10514.76   -10655.166   -10655.166    271.62594    271.62594    67832.722    67832.722    315.81155    315.81155 
Loop time of 32.2412 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.680 ns/day, 8.956 hours/ns, 31.016 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    | 31.829     | 31.829     | 31.829     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084803   | 0.084803   | 0.084803   |   0.0 |  0.26
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.29978    | 0.29978    | 0.29978    |   0.0 |  0.93
Other   |            | 0.02806    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  898492 ave 898492 max 898492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898492
Ave neighs/atom = 224.623
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.233349323791, Press = -2.94868418605168
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -10514.76    -10514.76   -10655.166   -10655.166    271.62594    271.62594    67832.722    67832.722    315.81155    315.81155 
   12000   -10511.945   -10511.945   -10653.732   -10653.732    274.29647    274.29647    67900.994    67900.994   -310.41972   -310.41972 
Loop time of 44.6279 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.936 ns/day, 12.397 hours/ns, 22.408 timesteps/s
56.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.065     | 44.065     | 44.065     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10505    | 0.10505    | 0.10505    |   0.0 |  0.24
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.42713    | 0.42713    | 0.42713    |   0.0 |  0.96
Other   |            | 0.03073    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  898644 ave 898644 max 898644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898644
Ave neighs/atom = 224.661
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.244407034267, Press = -4.35283982632759
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -10511.945   -10511.945   -10653.732   -10653.732    274.29647    274.29647    67900.994    67900.994   -310.41972   -310.41972 
   13000   -10520.053   -10520.053   -10658.225   -10658.225    267.30184    267.30184    67934.497    67934.497   -903.86887   -903.86887 
Loop time of 32.5924 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.651 ns/day, 9.053 hours/ns, 30.682 timesteps/s
78.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.179     | 32.179     | 32.179     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097781   | 0.097781   | 0.097781   |   0.0 |  0.30
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.27552    | 0.27552    | 0.27552    |   0.0 |  0.85
Other   |            | 0.03991    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  898536 ave 898536 max 898536 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898536
Ave neighs/atom = 224.634
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.049739453337, Press = -1.00833971004127
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -10520.053   -10520.053   -10658.225   -10658.225    267.30184    267.30184    67934.497    67934.497   -903.86887   -903.86887 
   14000   -10513.834   -10513.834   -10654.307   -10654.307    271.75514    271.75514    67933.068    67933.068   -611.00279   -611.00279 
Loop time of 35.1143 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.461 ns/day, 9.754 hours/ns, 28.478 timesteps/s
72.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.72      | 34.72      | 34.72      |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072634   | 0.072634   | 0.072634   |   0.0 |  0.21
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.28616    | 0.28616    | 0.28616    |   0.0 |  0.81
Other   |            | 0.03559    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  898170 ave 898170 max 898170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898170
Ave neighs/atom = 224.542
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.976605051128, Press = 2.62850859999823
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -10513.834   -10513.834   -10654.307   -10654.307    271.75514    271.75514    67933.068    67933.068   -611.00279   -611.00279 
   15000   -10515.324   -10515.324   -10657.872   -10657.872    275.76857    275.76857    67866.332    67866.332   -133.10445   -133.10445 
Loop time of 32.5396 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.655 ns/day, 9.039 hours/ns, 30.732 timesteps/s
76.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.141     | 32.141     | 32.141     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084369   | 0.084369   | 0.084369   |   0.0 |  0.26
Output  | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 |   0.0 |  0.00
Modify  | 0.28668    | 0.28668    | 0.28668    |   0.0 |  0.88
Other   |            | 0.02731    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  898334 ave 898334 max 898334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898334
Ave neighs/atom = 224.583
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.998278518489, Press = 2.03027488233807
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -10515.324   -10515.324   -10657.872   -10657.872    275.76857    275.76857    67866.332    67866.332   -133.10445   -133.10445 
   16000   -10510.567   -10510.567   -10654.905   -10654.905    279.23203    279.23203    67862.741    67862.741    104.13696    104.13696 
Loop time of 44.7109 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.932 ns/day, 12.420 hours/ns, 22.366 timesteps/s
55.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.168     | 44.168     | 44.168     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092765   | 0.092765   | 0.092765   |   0.0 |  0.21
Output  | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 |   0.0 |  0.00
Modify  | 0.42303    | 0.42303    | 0.42303    |   0.0 |  0.95
Other   |            | 0.02705    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  898690 ave 898690 max 898690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898690
Ave neighs/atom = 224.673
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.131244368179, Press = 1.84437688179914
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -10510.567   -10510.567   -10654.905   -10654.905    279.23203    279.23203    67862.741    67862.741    104.13696    104.13696 
   17000   -10514.805   -10514.805   -10654.769   -10654.769    270.76924    270.76924    67823.825    67823.825    428.32884    428.32884 
Loop time of 34.1071 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.533 ns/day, 9.474 hours/ns, 29.319 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    | 33.695     | 33.695     | 33.695     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073948   | 0.073948   | 0.073948   |   0.0 |  0.22
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.31043    | 0.31043    | 0.31043    |   0.0 |  0.91
Other   |            | 0.02771    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  898518 ave 898518 max 898518 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898518
Ave neighs/atom = 224.63
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
67862.4478598146

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0