# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# 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 4.045270472764969*${_u_distance}
variable latticeconst_converted equal 4.045270472764969*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.04527047276497
Lattice spacing in x,y,z = 4.04527 4.04527 4.04527
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.4527 40.4527 40.4527)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.030566 secs

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

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_MendelevAstaRahman_2009_AlMg__MO_658278549784_005
pair_coeff    * * Al
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 66197.6684591887    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66197.6684591887/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66197.6684591887/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66197.6684591887/(1*1*${_u_distance})
variable      V0_metal equal 66197.6684591887/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66197.6684591887*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66197.6684591887 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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 = 9.5
  ghost atom cutoff = 9.5
  binsize = 4.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13470.419   -13470.419   -13642.628   -13642.628       333.15       333.15    66197.668    66197.668    2778.6322    2778.6322 
    1000   -13284.296   -13284.296   -13463.952   -13463.952    347.55782    347.55782    67748.688    67748.688    255.78737    255.78737 
Loop time of 54.2666 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.592 ns/day, 15.074 hours/ns, 18.428 timesteps/s
34.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.637     | 53.637     | 53.637     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1334     | 0.1334     | 0.1334     |   0.0 |  0.25
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.4545     | 0.4545     | 0.4545     |   0.0 |  0.84
Other   |            | 0.04151    |            |       |  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:  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) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13284.296   -13284.296   -13463.952   -13463.952    347.55782    347.55782    67748.688    67748.688    255.78737    255.78737 
    2000   -13301.841   -13301.841   -13466.047   -13466.047    317.66879    317.66879    67697.752    67697.752    569.07412    569.07412 
Loop time of 57.8825 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.493 ns/day, 16.078 hours/ns, 17.276 timesteps/s
32.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.309     | 57.309     | 57.309     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16344    | 0.16344    | 0.16344    |   0.0 |  0.28
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.33383    | 0.33383    | 0.33383    |   0.0 |  0.58
Other   |            | 0.07661    |            |       |  0.13

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:  831716 ave 831716 max 831716 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 831716
Ave neighs/atom = 207.929
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) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13301.841   -13301.841   -13466.047   -13466.047    317.66879    317.66879    67697.752    67697.752    569.07412    569.07412 
    3000   -13294.689   -13294.689   -13471.265   -13471.265    341.59857    341.59857    67738.024    67738.024   -172.01452   -172.01452 
Loop time of 63.9034 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.352 ns/day, 17.751 hours/ns, 15.649 timesteps/s
29.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.062     | 63.062     | 63.062     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13396    | 0.13396    | 0.13396    |   0.0 |  0.21
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.63607    | 0.63607    | 0.63607    |   0.0 |  1.00
Other   |            | 0.07171    |            |       |  0.11

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:  832356 ave 832356 max 832356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 832356
Ave neighs/atom = 208.089
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) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13294.689   -13294.689   -13471.265   -13471.265    341.59857    341.59857    67738.024    67738.024   -172.01452   -172.01452 
    4000   -13297.129   -13297.129   -13470.272   -13470.272    334.95737    334.95737    67758.638    67758.638   -301.38705   -301.38705 
Loop time of 64.2746 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.344 ns/day, 17.854 hours/ns, 15.558 timesteps/s
29.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.404     | 63.404     | 63.404     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21385    | 0.21385    | 0.21385    |   0.0 |  0.33
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.63458    | 0.63458    | 0.63458    |   0.0 |  0.99
Other   |            | 0.02257    |            |       |  0.04

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:  831802 ave 831802 max 831802 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 831802
Ave neighs/atom = 207.951
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) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13297.129   -13297.129   -13470.272   -13470.272    334.95737    334.95737    67758.638    67758.638   -301.38705   -301.38705 
    5000   -13296.395   -13296.395   -13471.227   -13471.227    338.22498    338.22498    67743.853    67743.853   -113.44678   -113.44678 
Loop time of 68.2718 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.266 ns/day, 18.964 hours/ns, 14.647 timesteps/s
28.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.469     | 67.469     | 67.469     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17427    | 0.17427    | 0.17427    |   0.0 |  0.26
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.55695    | 0.55695    | 0.55695    |   0.0 |  0.82
Other   |            | 0.07187    |            |       |  0.11

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:  831624 ave 831624 max 831624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 831624
Ave neighs/atom = 207.906
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 = 337.024984212342, Press = 110.030453725634
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13296.395   -13296.395   -13471.227   -13471.227    338.22498    338.22498    67743.853    67743.853   -113.44678   -113.44678 
    6000   -13295.482   -13295.482   -13467.621   -13467.621    333.01445    333.01445    67751.019    67751.019    -102.5725    -102.5725 
Loop time of 66.3162 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.303 ns/day, 18.421 hours/ns, 15.079 timesteps/s
28.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.546     | 65.546     | 65.546     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18901    | 0.18901    | 0.18901    |   0.0 |  0.29
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.48401    | 0.48401    | 0.48401    |   0.0 |  0.73
Other   |            | 0.097      |            |       |  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:  831828 ave 831828 max 831828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 831828
Ave neighs/atom = 207.957
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 = 332.799607382606, Press = -21.1231803891237
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13295.482   -13295.482   -13467.621   -13467.621    333.01445    333.01445    67751.019    67751.019    -102.5725    -102.5725 
    7000   -13297.088   -13297.088   -13467.383   -13467.383     329.4473     329.4473    67813.784    67813.784   -827.61052   -827.61052 
Loop time of 67.3308 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.283 ns/day, 18.703 hours/ns, 14.852 timesteps/s
28.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.473     | 66.473     | 66.473     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16356    | 0.16356    | 0.16356    |   0.0 |  0.24
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.5923     | 0.5923     | 0.5923     |   0.0 |  0.88
Other   |            | 0.1019     |            |       |  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:  831944 ave 831944 max 831944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 831944
Ave neighs/atom = 207.986
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 = 333.20127066409, Press = -17.2439587845081
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13297.088   -13297.088   -13467.383   -13467.383     329.4473     329.4473    67813.784    67813.784   -827.61052   -827.61052 
    8000   -13294.881   -13294.881   -13465.396   -13465.396    329.87326    329.87326    67853.842    67853.842   -1183.3116   -1183.3116 
Loop time of 64.8784 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.332 ns/day, 18.022 hours/ns, 15.413 timesteps/s
29.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.935     | 63.935     | 63.935     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20489    | 0.20489    | 0.20489    |   0.0 |  0.32
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.6661     | 0.6661     | 0.6661     |   0.0 |  1.03
Other   |            | 0.07208    |            |       |  0.11

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:  831288 ave 831288 max 831288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 831288
Ave neighs/atom = 207.822
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 = 333.081318692942, Press = 11.2073793603955
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13294.881   -13294.881   -13465.396   -13465.396    329.87326    329.87326    67853.842    67853.842   -1183.3116   -1183.3116 
    9000   -13303.128   -13303.128    -13473.93    -13473.93     330.4285     330.4285    67617.763    67617.763    1051.9805    1051.9805 
Loop time of 60.4199 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.430 ns/day, 16.783 hours/ns, 16.551 timesteps/s
31.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.601     | 59.601     | 59.601     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12422    | 0.12422    | 0.12422    |   0.0 |  0.21
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.67258    | 0.67258    | 0.67258    |   0.0 |  1.11
Other   |            | 0.02189    |            |       |  0.04

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:  831002 ave 831002 max 831002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 831002
Ave neighs/atom = 207.75
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 = 332.735020699182, Press = 9.52460762994902
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13303.128   -13303.128    -13473.93    -13473.93     330.4285     330.4285    67617.763    67617.763    1051.9805    1051.9805 
   10000   -13294.951   -13294.951   -13467.907   -13467.907    334.59428    334.59428    67691.707    67691.707    644.32242    644.32242 
Loop time of 59.1048 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.462 ns/day, 16.418 hours/ns, 16.919 timesteps/s
32.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.277     | 58.277     | 58.277     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19377    | 0.19377    | 0.19377    |   0.0 |  0.33
Output  | 0.020098   | 0.020098   | 0.020098   |   0.0 |  0.03
Modify  | 0.5726     | 0.5726     | 0.5726     |   0.0 |  0.97
Other   |            | 0.04172    |            |       |  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:  833052 ave 833052 max 833052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 833052
Ave neighs/atom = 208.263
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 = 332.492736711432, Press = 1.5362108001728
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13294.951   -13294.951   -13467.907   -13467.907    334.59428    334.59428    67691.707    67691.707    644.32242    644.32242 
   11000   -13303.739   -13303.739   -13469.427   -13469.427    320.53512    320.53512    67702.333    67702.333    282.48559    282.48559 
Loop time of 58.1194 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.487 ns/day, 16.144 hours/ns, 17.206 timesteps/s
33.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.423     | 57.423     | 57.423     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093926   | 0.093926   | 0.093926   |   0.0 |  0.16
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.56087    | 0.56087    | 0.56087    |   0.0 |  0.97
Other   |            | 0.04183    |            |       |  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:  832688 ave 832688 max 832688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 832688
Ave neighs/atom = 208.172
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 = 332.377708034091, Press = -2.98154239949265
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13303.739   -13303.739   -13469.427   -13469.427    320.53512    320.53512    67702.333    67702.333    282.48559    282.48559 
   12000   -13293.808   -13293.808   -13466.753   -13466.753    334.57333    334.57333    67795.858    67795.858   -543.66046   -543.66046 
Loop time of 56.115 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.540 ns/day, 15.587 hours/ns, 17.821 timesteps/s
34.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.166     | 55.166     | 55.166     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29026    | 0.29026    | 0.29026    |   0.0 |  0.52
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.57686    | 0.57686    | 0.57686    |   0.0 |  1.03
Other   |            | 0.08148    |            |       |  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:  832120 ave 832120 max 832120 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 832120
Ave neighs/atom = 208.03
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 = 332.374518214508, Press = 0.2840093352584
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13293.808   -13293.808   -13466.753   -13466.753    334.57333    334.57333    67795.858    67795.858   -543.66046   -543.66046 
   13000    -13298.93    -13298.93   -13471.289   -13471.289    333.43912    333.43912    67767.552    67767.552   -556.37446   -556.37446 
Loop time of 55.6831 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.552 ns/day, 15.468 hours/ns, 17.959 timesteps/s
34.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.154     | 55.154     | 55.154     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09399    | 0.09399    | 0.09399    |   0.0 |  0.17
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.3836     | 0.3836     | 0.3836     |   0.0 |  0.69
Other   |            | 0.0519     |            |       |  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:  831470 ave 831470 max 831470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 831470
Ave neighs/atom = 207.868
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 = 332.553971199008, Press = 1.91052093393958
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -13298.93    -13298.93   -13471.289   -13471.289    333.43912    333.43912    67767.552    67767.552   -556.37446   -556.37446 
   14000   -13298.048   -13298.048   -13468.211   -13468.211    329.19023    329.19023    67758.633    67758.633   -229.52659   -229.52659 
Loop time of 57.435 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.504 ns/day, 15.954 hours/ns, 17.411 timesteps/s
33.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.93      | 56.93      | 56.93      |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12984    | 0.12984    | 0.12984    |   0.0 |  0.23
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30285    | 0.30285    | 0.30285    |   0.0 |  0.53
Other   |            | 0.07187    |            |       |  0.13

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:  831148 ave 831148 max 831148 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 831148
Ave neighs/atom = 207.787
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.774592004135, Press = 1.03443887304572
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13298.048   -13298.048   -13468.211   -13468.211    329.19023    329.19023    67758.633    67758.633   -229.52659   -229.52659 
   15000   -13295.248   -13295.248   -13466.935   -13466.935    332.13974    332.13974     67831.92     67831.92   -1129.4357   -1129.4357 
Loop time of 59.868 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.443 ns/day, 16.630 hours/ns, 16.703 timesteps/s
32.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.915     | 58.915     | 58.915     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12455    | 0.12455    | 0.12455    |   0.0 |  0.21
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.68635    | 0.68635    | 0.68635    |   0.0 |  1.15
Other   |            | 0.1424     |            |       |  0.24

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:  831670 ave 831670 max 831670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 831670
Ave neighs/atom = 207.917
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
67738.625312744

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0