# 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 4.031999975442886*${_u_distance}
variable latticeconst_converted equal 4.031999975442886*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.03199997544289
Lattice spacing in x,y,z = 4.032 4.032 4.032
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.32 40.32 40.32)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000361919 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_Zhakhovsky_2009_Al__MO_519613893196_000
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 65548.3195703234    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65548.3195703234/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65548.3195703234/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 65548.3195703234/(1*1*${_u_distance})
variable      V0_metal equal 65548.3195703234/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 65548.3195703234*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 65548.3195703234 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 = 8.875
  ghost atom cutoff = 8.875
  binsize = 4.4375, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.875
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13291.244   -13291.244   -13442.777   -13442.777       293.15       293.15     65548.32     65548.32    2469.2557    2469.2557 
    1000   -13123.021   -13123.021   -13280.557   -13280.557    304.76428    304.76428    66733.839    66733.839    646.40875    646.40875 
Loop time of 29.4555 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.933 ns/day, 8.182 hours/ns, 33.950 timesteps/s
51.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.056     | 29.056     | 29.056     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092965   | 0.092965   | 0.092965   |   0.0 |  0.32
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.24501    | 0.24501    | 0.24501    |   0.0 |  0.83
Other   |            | 0.06154    |            |       |  0.21

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:  704000 ave 704000 max 704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13123.021   -13123.021   -13280.557   -13280.557    304.76428    304.76428    66733.839    66733.839    646.40875    646.40875 
    2000   -13138.769   -13138.769   -13286.998   -13286.998    286.75999    286.75999    66718.656    66718.656    129.71757    129.71757 
Loop time of 31.5004 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.743 ns/day, 8.750 hours/ns, 31.746 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.06      | 31.06      | 31.06      |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093104   | 0.093104   | 0.093104   |   0.0 |  0.30
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.27538    | 0.27538    | 0.27538    |   0.0 |  0.87
Other   |            | 0.07196    |            |       |  0.23

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:  707584 ave 707584 max 707584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 707584
Ave neighs/atom = 176.896
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13138.769   -13138.769   -13286.998   -13286.998    286.75999    286.75999    66718.656    66718.656    129.71757    129.71757 
    3000   -13129.687   -13129.687   -13282.938   -13282.938    296.47404    296.47404    66797.908    66797.908   -381.72231   -381.72231 
Loop time of 31.8452 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.713 ns/day, 8.846 hours/ns, 31.402 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.282     | 31.282     | 31.282     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13366    | 0.13366    | 0.13366    |   0.0 |  0.42
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.40726    | 0.40726    | 0.40726    |   0.0 |  1.28
Other   |            | 0.02177    |            |       |  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:  707924 ave 707924 max 707924 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 707924
Ave neighs/atom = 176.981
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13129.687   -13129.687   -13282.938   -13282.938    296.47404    296.47404    66797.908    66797.908   -381.72231   -381.72231 
    4000   -13137.746   -13137.746   -13288.901   -13288.901    292.41939    292.41939    66756.864    66756.864    -396.4369    -396.4369 
Loop time of 31.9037 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.708 ns/day, 8.862 hours/ns, 31.344 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.381     | 31.381     | 31.381     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13359    | 0.13359    | 0.13359    |   0.0 |  0.42
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.32736    | 0.32736    | 0.32736    |   0.0 |  1.03
Other   |            | 0.06185    |            |       |  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:  707296 ave 707296 max 707296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 707296
Ave neighs/atom = 176.824
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13137.746   -13137.746   -13288.901   -13288.901    292.41939    292.41939    66756.864    66756.864    -396.4369    -396.4369 
    5000   -13131.816   -13131.816   -13282.984   -13282.984    292.44435    292.44435    66780.497    66780.497   -218.08691   -218.08691 
Loop time of 31.5472 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.739 ns/day, 8.763 hours/ns, 31.699 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.046     | 31.046     | 31.046     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073354   | 0.073354   | 0.073354   |   0.0 |  0.23
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.37626    | 0.37626    | 0.37626    |   0.0 |  1.19
Other   |            | 0.05183    |            |       |  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:  707524 ave 707524 max 707524 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 707524
Ave neighs/atom = 176.881
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 = 296.37241246499, Press = 226.498950421568
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13131.816   -13131.816   -13282.984   -13282.984    292.44435    292.44435    66780.497    66780.497   -218.08691   -218.08691 
    6000   -13133.789   -13133.789   -13286.023   -13286.023     294.5063     294.5063    66702.385    66702.385    466.88891    466.88891 
Loop time of 31.5762 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.736 ns/day, 8.771 hours/ns, 31.669 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.111     | 31.111     | 31.111     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073014   | 0.073014   | 0.073014   |   0.0 |  0.23
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.35049    | 0.35049    | 0.35049    |   0.0 |  1.11
Other   |            | 0.04161    |            |       |  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:  707410 ave 707410 max 707410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 707410
Ave neighs/atom = 176.852
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 = 292.917138123326, Press = 52.0407611088252
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13133.789   -13133.789   -13286.023   -13286.023     294.5063     294.5063    66702.385    66702.385    466.88891    466.88891 
    7000   -13133.441   -13133.441   -13285.203   -13285.203    293.59438    293.59438    66616.403    66616.403    1543.7254    1543.7254 
Loop time of 30.0552 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.875 ns/day, 8.349 hours/ns, 33.272 timesteps/s
52.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.668     | 29.668     | 29.668     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073598   | 0.073598   | 0.073598   |   0.0 |  0.24
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.29193    | 0.29193    | 0.29193    |   0.0 |  0.97
Other   |            | 0.02179    |            |       |  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:  707904 ave 707904 max 707904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 707904
Ave neighs/atom = 176.976
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 = 293.25465816994, Press = 17.8022196479864
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13133.441   -13133.441   -13285.203   -13285.203    293.59438    293.59438    66616.403    66616.403    1543.7254    1543.7254 
    8000    -13130.17    -13130.17   -13283.825   -13283.825    297.25584    297.25584    66696.218    66696.218    748.62899    748.62899 
Loop time of 30.1486 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.866 ns/day, 8.375 hours/ns, 33.169 timesteps/s
52.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.552     | 29.552     | 29.552     |   0.0 | 98.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15355    | 0.15355    | 0.15355    |   0.0 |  0.51
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.40131    | 0.40131    | 0.40131    |   0.0 |  1.33
Other   |            | 0.04158    |            |       |  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:  708512 ave 708512 max 708512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 708512
Ave neighs/atom = 177.128
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 = 293.078101640545, Press = 4.17475794997792
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -13130.17    -13130.17   -13283.825   -13283.825    297.25584    297.25584    66696.218    66696.218    748.62899    748.62899 
    9000    -13135.64    -13135.64   -13285.558   -13285.558     290.0256     290.0256     66704.86     66704.86    450.13078    450.13078 
Loop time of 29.576 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.921 ns/day, 8.216 hours/ns, 33.811 timesteps/s
52.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.172     | 29.172     | 29.172     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072728   | 0.072728   | 0.072728   |   0.0 |  0.25
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.31006    | 0.31006    | 0.31006    |   0.0 |  1.05
Other   |            | 0.02167    |            |       |  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:  708084 ave 708084 max 708084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 708084
Ave neighs/atom = 177.021
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 = 293.331131614958, Press = 0.956998177803883
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -13135.64    -13135.64   -13285.558   -13285.558     290.0256     290.0256     66704.86     66704.86    450.13078    450.13078 
   10000   -13129.029   -13129.029   -13282.697   -13282.697    297.28166    297.28166     66774.34     66774.34     -89.2055     -89.2055 
Loop time of 27.1867 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.178 ns/day, 7.552 hours/ns, 36.783 timesteps/s
57.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.759     | 26.759     | 26.759     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1341     | 0.1341     | 0.1341     |   0.0 |  0.49
Output  | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 |   0.0 |  0.00
Modify  | 0.27192    | 0.27192    | 0.27192    |   0.0 |  1.00
Other   |            | 0.02157    |            |       |  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:  707814 ave 707814 max 707814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 707814
Ave neighs/atom = 176.953
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 = 293.630802673292, Press = -1.23622282028338
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13129.029   -13129.029   -13282.697   -13282.697    297.28166    297.28166     66774.34     66774.34     -89.2055     -89.2055 
   11000   -13133.394   -13133.394   -13283.015   -13283.015    289.45271    289.45271    66785.108    66785.108   -303.15262   -303.15262 
Loop time of 30.4794 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.835 ns/day, 8.466 hours/ns, 32.809 timesteps/s
51.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.983     | 29.983     | 29.983     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053709   | 0.053709   | 0.053709   |   0.0 |  0.18
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.32107    | 0.32107    | 0.32107    |   0.0 |  1.05
Other   |            | 0.1219     |            |       |  0.40

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:  707152 ave 707152 max 707152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 707152
Ave neighs/atom = 176.788
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 = 293.888691333474, Press = -2.52872070152708
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13133.394   -13133.394   -13283.015   -13283.015    289.45271    289.45271    66785.108    66785.108   -303.15262   -303.15262 
   12000   -13132.346   -13132.346   -13281.096   -13281.096    287.76703    287.76703    66857.586    66857.586   -1007.7363   -1007.7363 
Loop time of 34.4865 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.505 ns/day, 9.580 hours/ns, 28.997 timesteps/s
46.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.019     | 34.019     | 34.019     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093725   | 0.093725   | 0.093725   |   0.0 |  0.27
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.33145    | 0.33145    | 0.33145    |   0.0 |  0.96
Other   |            | 0.04176    |            |       |  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:  707604 ave 707604 max 707604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 707604
Ave neighs/atom = 176.901
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 = 293.817733829474, Press = -1.33689463986499
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13132.346   -13132.346   -13281.096   -13281.096    287.76703    287.76703    66857.586    66857.586   -1007.7363   -1007.7363 
   13000   -13135.477   -13135.477   -13285.404   -13285.404    290.04445    290.04445    66829.668    66829.668   -986.38359   -986.38359 
Loop time of 31.0679 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.781 ns/day, 8.630 hours/ns, 32.188 timesteps/s
50.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.424     | 30.424     | 30.424     |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072781   | 0.072781   | 0.072781   |   0.0 |  0.23
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.46916    | 0.46916    | 0.46916    |   0.0 |  1.51
Other   |            | 0.1016     |            |       |  0.33

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:  706738 ave 706738 max 706738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 706738
Ave neighs/atom = 176.685
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 = 293.99056387851, Press = 1.50621903447839
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13135.477   -13135.477   -13285.404   -13285.404    290.04445    290.04445    66829.668    66829.668   -986.38359   -986.38359 
   14000   -13132.893   -13132.893    -13282.52    -13282.52    289.46385    289.46385    66800.013    66800.013   -454.11665   -454.11665 
Loop time of 33.4913 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.580 ns/day, 9.303 hours/ns, 29.859 timesteps/s
47.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.023     | 33.023     | 33.023     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073635   | 0.073635   | 0.073635   |   0.0 |  0.22
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.35275    | 0.35275    | 0.35275    |   0.0 |  1.05
Other   |            | 0.04189    |            |       |  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:  707056 ave 707056 max 707056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 707056
Ave neighs/atom = 176.764
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 = 293.888797045651, Press = 2.591328214206
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13132.893   -13132.893    -13282.52    -13282.52    289.46385    289.46385    66800.013    66800.013   -454.11665   -454.11665 
   15000    -13133.96    -13133.96   -13284.978   -13284.978    292.15612    292.15612    66750.484    66750.484   -47.375071   -47.375071 
Loop time of 42.8818 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.015 ns/day, 11.912 hours/ns, 23.320 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    | 42.243     | 42.243     | 42.243     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13367    | 0.13367    | 0.13367    |   0.0 |  0.31
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.48359    | 0.48359    | 0.48359    |   0.0 |  1.13
Other   |            | 0.02195    |            |       |  0.05

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:  707250 ave 707250 max 707250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 707250
Ave neighs/atom = 176.812
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 = 293.633890714521, Press = 3.16676877065168
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -13133.96    -13133.96   -13284.978   -13284.978    292.15612    292.15612    66750.484    66750.484   -47.375071   -47.375071 
   16000   -13131.318   -13131.318   -13283.511   -13283.511    294.42649    294.42649    66746.081    66746.081    158.33728    158.33728 
Loop time of 43.3336 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.994 ns/day, 12.037 hours/ns, 23.077 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.583     | 42.583     | 42.583     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21398    | 0.21398    | 0.21398    |   0.0 |  0.49
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.4943     | 0.4943     | 0.4943     |   0.0 |  1.14
Other   |            | 0.04209    |            |       |  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:  707732 ave 707732 max 707732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 707732
Ave neighs/atom = 176.933
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 = 293.457175393662, Press = 2.3385721897941
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13131.318   -13131.318   -13283.511   -13283.511    294.42649    294.42649    66746.081    66746.081    158.33728    158.33728 
   17000   -13129.755   -13129.755    -13283.48    -13283.48    297.39216    297.39216    66714.283    66714.283    557.75523    557.75523 
Loop time of 40.8917 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.113 ns/day, 11.359 hours/ns, 24.455 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.281     | 40.281     | 40.281     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13414    | 0.13414    | 0.13414    |   0.0 |  0.33
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.41422    | 0.41422    | 0.41422    |   0.0 |  1.01
Other   |            | 0.06235    |            |       |  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:  707540 ave 707540 max 707540 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 707540
Ave neighs/atom = 176.885
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 = 293.418800510417, Press = 1.49742322416441
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13129.755   -13129.755    -13283.48    -13283.48    297.39216    297.39216    66714.283    66714.283    557.75523    557.75523 
   18000   -13135.446   -13135.446   -13284.791   -13284.791    288.91684    288.91684    66693.575    66693.575    615.71325    615.71325 
Loop time of 39.6199 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.181 ns/day, 11.006 hours/ns, 25.240 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    | 38.817     | 38.817     | 38.817     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21434    | 0.21434    | 0.21434    |   0.0 |  0.54
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.56667    | 0.56667    | 0.56667    |   0.0 |  1.43
Other   |            | 0.02225    |            |       |  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:  707674 ave 707674 max 707674 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 707674
Ave neighs/atom = 176.918
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 = 293.522975120152, Press = -0.353922404551278
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13135.446   -13135.446   -13284.791   -13284.791    288.91684    288.91684    66693.575    66693.575    615.71325    615.71325 
   19000   -13134.839   -13134.839   -13287.454   -13287.454    295.24321    295.24321    66738.442    66738.442   -63.525946   -63.525946 
Loop time of 45.7317 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.889 ns/day, 12.703 hours/ns, 21.867 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.94      | 44.94      | 44.94      |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25514    | 0.25514    | 0.25514    |   0.0 |  0.56
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.49485    | 0.49485    | 0.49485    |   0.0 |  1.08
Other   |            | 0.04201    |            |       |  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:  707790 ave 707790 max 707790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 707790
Ave neighs/atom = 176.947
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 = 293.470758192201, Press = -0.981204217164861
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13134.839   -13134.839   -13287.454   -13287.454    295.24321    295.24321    66738.442    66738.442   -63.525946   -63.525946 
   20000   -13128.604   -13128.604    -13282.56    -13282.56    297.83807    297.83807    66828.038    66828.038   -689.42189   -689.42189 
Loop time of 45.4047 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.903 ns/day, 12.612 hours/ns, 22.024 timesteps/s
35.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.706     | 44.706     | 44.706     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11429    | 0.11429    | 0.11429    |   0.0 |  0.25
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.5238     | 0.5238     | 0.5238     |   0.0 |  1.15
Other   |            | 0.06069    |            |       |  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:  707554 ave 707554 max 707554 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 707554
Ave neighs/atom = 176.888
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 = 293.541299024744, Press = -0.270230473759108
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13128.604   -13128.604    -13282.56    -13282.56    297.83807    297.83807    66828.038    66828.038   -689.42189   -689.42189 
   21000   -13132.374   -13132.374   -13286.093   -13286.093    297.37989    297.37989    66800.831    66800.831   -645.15375   -645.15375 
Loop time of 46.7183 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.849 ns/day, 12.977 hours/ns, 21.405 timesteps/s
34.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.988     | 45.988     | 45.988     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17428    | 0.17428    | 0.17428    |   0.0 |  0.37
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.49367    | 0.49367    | 0.49367    |   0.0 |  1.06
Other   |            | 0.06225    |            |       |  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:  706964 ave 706964 max 706964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 706964
Ave neighs/atom = 176.741
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 = 293.55700090011, Press = 0.842143428981431
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13132.374   -13132.374   -13286.093   -13286.093    297.37989    297.37989    66800.831    66800.831   -645.15375   -645.15375 
   22000   -13137.829   -13137.829   -13287.318   -13287.318     289.1964     289.1964    66734.631    66734.631   -28.233807   -28.233807 
Loop time of 42.8264 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.017 ns/day, 11.896 hours/ns, 23.350 timesteps/s
37.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.154     | 42.154     | 42.154     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22565    | 0.22565    | 0.22565    |   0.0 |  0.53
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.38476    | 0.38476    | 0.38476    |   0.0 |  0.90
Other   |            | 0.06214    |            |       |  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:  707366 ave 707366 max 707366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 707366
Ave neighs/atom = 176.841
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 = 293.494186687608, Press = 1.75123470476611
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13137.829   -13137.829   -13287.318   -13287.318     289.1964     289.1964    66734.631    66734.631   -28.233807   -28.233807 
   23000   -13132.166   -13132.166    -13285.84    -13285.84    297.29295    297.29295    66670.945    66670.945    877.24387    877.24387 
Loop time of 42.7084 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.023 ns/day, 11.863 hours/ns, 23.415 timesteps/s
37.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.026     | 42.026     | 42.026     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16482    | 0.16482    | 0.16482    |   0.0 |  0.39
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.43486    | 0.43486    | 0.43486    |   0.0 |  1.02
Other   |            | 0.08301    |            |       |  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:  707798 ave 707798 max 707798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 707798
Ave neighs/atom = 176.95
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 = 293.383278937308, Press = 1.73025591501069
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13132.166   -13132.166    -13285.84    -13285.84    297.29295    297.29295    66670.945    66670.945    877.24387    877.24387 
   24000    -13137.96    -13137.96   -13289.013   -13289.013    292.22107    292.22107    66607.515    66607.515    1339.5119    1339.5119 
Loop time of 42.7154 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.023 ns/day, 11.865 hours/ns, 23.411 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    | 42.113     | 42.113     | 42.113     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20426    | 0.20426    | 0.20426    |   0.0 |  0.48
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.37607    | 0.37607    | 0.37607    |   0.0 |  0.88
Other   |            | 0.02199    |            |       |  0.05

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:  708134 ave 708134 max 708134 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 708134
Ave neighs/atom = 177.034
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
66749.2084459509

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0